Crystallography Open Database

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Searching journal of publication like 'The journal of physical chemistry. A'

COD ID: 1501669
CIF file Formula: - C97 H69 Cl5 N4 O4 Sn -
Comments: Yokoyama, Atsutoshi; Kojima, Takahiko; Ohkubo, Kei; Shiro, Motoo; Fukuzumi, Shunichi Formation of a hybrid compound composed of a saddle-distorted Tin(IV)-porphyrin and a Keggin-type heteropolyoxometalate to undergo intramolecular photoinduced electron transfer. The journal of physical chemistry. A 115(6) (2011) 986-997
Space group: P 1 21/n 1
Cell volume: 15786
Cell parameters: 25.106; 16.854; 37.347; 90; 92.653; 90;  

COD ID: 1501670
CIF file Formula: - C100 H80 N4 O8 Sn -
Comments: Yokoyama, Atsutoshi; Kojima, Takahiko; Ohkubo, Kei; Shiro, Motoo; Fukuzumi, Shunichi Formation of a hybrid compound composed of a saddle-distorted Tin(IV)-porphyrin and a Keggin-type heteropolyoxometalate to undergo intramolecular photoinduced electron transfer. The journal of physical chemistry. A 115(6) (2011) 986-997
Space group: P -1
Cell volume: 1941.03
Cell parameters: 11.4345; 12.6971; 14.1793; 103.943; 101.911; 93.6347;  

COD ID: 1501699
CIF file Formula: - C36 H42 N O4 Sb -
Comments: Fukin, Georgy K.; Baranov, Evgenii V.; Jelsch, Christian; Guillot, Benoît; Poddel'sky, Andrey I.; Cherkasov, Vladimir K.; Abakumov, Gleb A. Experimental and theoretical investigation of topological and energetic characteristics of Sb complexes reversibly binding molecular oxygen. The journal of physical chemistry. A 115(29) (2011) 8271-8281
Space group: P 1 21/n 1
Cell volume: 3235.8
Cell parameters: 13.5746; 15.9506; 15.0855; 90; 97.841; 90;  

COD ID: 1501700
CIF file Formula: - C37 H45 N2 O3 Sb -
Comments: Fukin, Georgy K.; Baranov, Evgenii V.; Jelsch, Christian; Guillot, Benoît; Poddel'sky, Andrey I.; Cherkasov, Vladimir K.; Abakumov, Gleb A. Experimental and theoretical investigation of topological and energetic characteristics of Sb complexes reversibly binding molecular oxygen. The journal of physical chemistry. A 115(29) (2011) 8271-8281
Space group: P -1
Cell volume: 1597.88
Cell parameters: 10.0526; 11.8361; 14.5638; 88.56; 82.17; 68.61;  

COD ID: 1501701
CIF file Formula: - C46 H58 N8 O6 Si7 -
Comments: Yang, Yang; Samas, Brian; Kennedy, Vance O.; Macikenas, Dainius; Chaloux, Brian L.; Miller, Jacob A.; Speer, Jr, Richard L; Protasiewicz, John; Pinkerton, A. Alan; Kenney, Malcolm E. Long, directional interactions in cofacial silicon phthalocyanine oligomers. The journal of physical chemistry. A 115(45) (2011) 12474-12485
Space group: P 1 21/n 1
Cell volume: 2630.5
Cell parameters: 9.3149; 26.6012; 11.3777; 90; 111.083; 90;  

COD ID: 1501702
CIF file Formula: - C78 H74 N16 O7 Si8 -
Comments: Yang, Yang; Samas, Brian; Kennedy, Vance O.; Macikenas, Dainius; Chaloux, Brian L.; Miller, Jacob A.; Speer, Jr, Richard L; Protasiewicz, John; Pinkerton, A. Alan; Kenney, Malcolm E. Long, directional interactions in cofacial silicon phthalocyanine oligomers. The journal of physical chemistry. A 115(45) (2011) 12474-12485
Space group: P 1 21/n 1
Cell volume: 8018.4
Cell parameters: 13.1488; 22.8889; 27.0083; 90; 99.438; 90;  

COD ID: 1501703
CIF file Formula: - C110 H90 N24 O8 Si9 -
Comments: Yang, Yang; Samas, Brian; Kennedy, Vance O.; Macikenas, Dainius; Chaloux, Brian L.; Miller, Jacob A.; Speer, Jr, Richard L; Protasiewicz, John; Pinkerton, A. Alan; Kenney, Malcolm E. Long, directional interactions in cofacial silicon phthalocyanine oligomers. The journal of physical chemistry. A 115(45) (2011) 12474-12485
Space group: P -1
Cell volume: 2614
Cell parameters: 13.421; 14.371; 14.662; 85.17; 68.66; 83.53;  

COD ID: 1501704
CIF file Formula: - C149 H114 N32 O9 Si10 -
Comments: Yang, Yang; Samas, Brian; Kennedy, Vance O.; Macikenas, Dainius; Chaloux, Brian L.; Miller, Jacob A.; Speer, Jr, Richard L; Protasiewicz, John; Pinkerton, A. Alan; Kenney, Malcolm E. Long, directional interactions in cofacial silicon phthalocyanine oligomers. The journal of physical chemistry. A 115(45) (2011) 12474-12485
Space group: P 1 21/n 1
Cell volume: 13131.1
Cell parameters: 13.6979; 26.0454; 36.932; 90; 94.737; 90;  

COD ID: 1501705
CIF file Formula: - C50 H42 N4 O4 -
Comments: Mutoh, Katsuya; Abe, Jiro Comprehensive understanding of structure- photosensitivity relationships of photochromic [2.2]paracyclophane-bridged imidazole dimers. The journal of physical chemistry. A 115(18) (2011) 4650-4656
Space group: P 1 21/c 1
Cell volume: 3830.8
Cell parameters: 14.214; 20.356; 13.807; 90; 106.48; 90;  

COD ID: 1501706
CIF file Formula: - C52 H44 Cl6 N4 O4 -
Comments: Mutoh, Katsuya; Abe, Jiro Comprehensive understanding of structure- photosensitivity relationships of photochromic [2.2]paracyclophane-bridged imidazole dimers. The journal of physical chemistry. A 115(18) (2011) 4650-4656
Space group: P -1
Cell volume: 2342.3
Cell parameters: 12.8243; 13.389; 15.859; 79.107; 75.49; 63.12;  

COD ID: 1501708
CIF file Formula: - C10 H13 N3 O2 S -
Comments: Farrugia, Louis J.; Khalaji, Aliakbar Dehno Evidence for side-chain π-delocalization in a planar substituted benzene: an experimental and theoretical charge density study on 2,5-dimethoxybenzaldehyde thiosemicarbazone. The journal of physical chemistry. A 115(45) (2011) 12512-12522
Space group: P b c a
Cell volume: 2293.06
Cell parameters: 11.0859; 13.0805; 15.8132; 90; 90; 90;  

COD ID: 1501709
CIF file Formula: - C16 H18 Cl2 N4 O11 -
Comments: Hao, Erhong; Meng, Ting; Zhang, Min; Pang, Weidong; Zhou, Yunyou; Jiao, Lijuan Solvent dependent fluorescent properties of a 1,2,3-triazole linked 8-hydroxyquinoline chemosensor: tunable detection from zinc(II) to iron(III) in the CH3CN/H2O system. The journal of physical chemistry. A 115(29) (2011) 8234-8241
Space group: P 1 21/c 1
Cell volume: 2092.07
Cell parameters: 16.8233; 6.6778; 18.9912; 90; 101.312; 90;  

COD ID: 1501719
CIF file Formula: - C42 H23 B F24 N2 -
Comments: Kong, S.; Borissova, A. O.; Lesnichin, S. B.; Hartl, M.; Daemen, L. L.; Eckert, J.; Antipin, M. Yu; Shenderovich, I. G. Geometry and spectral properties of the protonated homodimer of pyridine in the liquid and solid states. A combined NMR, X-ray diffraction and inelastic neutron scattering study. The journal of physical chemistry. A 115(27) (2011) 8041-8048
Space group: P 1 21/n 1
Cell volume: 4347.8
Cell parameters: 13.1238; 18.615; 18.123; 90; 100.884; 90;  

COD ID: 1501720
CIF file Formula: - C28 H23 N O2 -
Comments: Chudomel, J. Matthew; Yang, Boqian; Barnes, Michael D.; Achermann, Marc; Mague, Joel T.; Lahti, Paul M. Highly twisted triarylamines for photoinduced intramolecular charge transfer. The journal of physical chemistry. A 115(30) (2011) 8361-8368
Space group: P 1 21/c 1
Cell volume: 4157.6
Cell parameters: 11.7245; 11.2382; 32.084; 90; 100.429; 90;  

COD ID: 1501721
CIF file Formula: - C5 H10 N2 S2 -
Comments: Bushmarinov, I. S.; Fedyanin, I. V.; Lyssenko, K. A.; Lapteva, V. L.; Pisarev, S. A.; Palyulin, V. A.; Zefirov, N. S.; Antipin, M. Yu The "hockey sticks" effect revisited: the conformational and electronic properties of 3,7-dithia-1,5-diazabicyclo[3.3.1]nonane from the QTAIM perspective. The journal of physical chemistry. A 115(45) (2011) 12738-12745
Space group: C 1 2/c 1
Cell volume: 691.48
Cell parameters: 10.3212; 8.8807; 7.5565; 90; 93.299; 90;  

COD ID: 1501722
CIF file Formula: - C9 H10 Cl N O -
Comments: Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals. The journal of physical chemistry. A 115(26) (2011) 7834-7848
Space group: P 1 21/c 1
Cell volume: 953.2
Cell parameters: 6.858; 7.636; 18.221; 90; 92.605; 90;  

COD ID: 1501723
CIF file Formula: - C9 H10 Cl N O -
Comments: Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals. The journal of physical chemistry. A 115(26) (2011) 7834-7848
Space group: P 1 21/c 1
Cell volume: 952
Cell parameters: 7.705; 7.146; 17.57; 90; 100.15; 90;  

COD ID: 1501724
CIF file Formula: - C9 H10 Cl N O -
Comments: Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals. The journal of physical chemistry. A 115(26) (2011) 7834-7848
Space group: P n m a
Cell volume: 930.1
Cell parameters: 13.383; 6.769; 10.267; 90; 90; 90;  

COD ID: 1501725
CIF file Formula: - C13 H10 Cl N O -
Comments: Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals. The journal of physical chemistry. A 115(26) (2011) 7834-7848
Space group: P 21 21 21
Cell volume: 1156.37
Cell parameters: 6.0806; 12.2086; 15.577; 90; 90; 90;  

COD ID: 1501726
CIF file Formula: - C13 H10 Cl N O -
Comments: Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals. The journal of physical chemistry. A 115(26) (2011) 7834-7848
Space group: P 1 21/c 1
Cell volume: 1144.2
Cell parameters: 11.754; 5.765; 16.944; 90; 94.743; 90;  

COD ID: 1501727
CIF file Formula: - C13 H10 Cl N O -
Comments: Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals. The journal of physical chemistry. A 115(26) (2011) 7834-7848
Space group: P -1
Cell volume: 548.013
Cell parameters: 5.3862; 7.8721; 13.6512; 106.554; 98.414; 90.624;  

COD ID: 1501728
CIF file Formula: - C20 H32 Cl N O -
Comments: Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals. The journal of physical chemistry. A 115(26) (2011) 7834-7848
Space group: P 1 21/n 1
Cell volume: 2019.1
Cell parameters: 6.1089; 9.7134; 34.042; 90; 91.716; 90;  

COD ID: 1501729
CIF file Formula: - C9 H9 Cl2 N O -
Comments: Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals. The journal of physical chemistry. A 115(26) (2011) 7834-7848
Space group: P -1
Cell volume: 532
Cell parameters: 7.034; 7.673; 10.57; 83.42; 70.6; 82.082;  

COD ID: 1501730
CIF file Formula: - C5 H17 B5 N2 O10 -
Comments: Hathwar, Venkatesha R.; Paul, Avijit Kumar; Natarajan, Srinivasan; Row, Tayur N Guru Charge density analysis of a pentaborate ion in an ammonium borate: toward the understanding of topological features in borate minerals. The journal of physical chemistry. A 115(45) (2011) 12818-12825
Space group: P 1 21/c 1
Cell volume: 1408.44
Cell parameters: 9.5031; 14.1216; 10.4957; 90; 90.586; 90;  

COD ID: 1501731
CIF file Formula: - C22 H12 O2 S -
Comments: Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes. The journal of physical chemistry. A 115(30) (2011) 8563-8570
Space group: P 1 21/n 1
Cell volume: 1577.6
Cell parameters: 9.3541; 7.8376; 21.571; 90; 93.994; 90;  

COD ID: 1501732
CIF file Formula: - C22 H12 O2 S -
Comments: Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes. The journal of physical chemistry. A 115(30) (2011) 8563-8570
Space group: P 1 21/n 1
Cell volume: 1623.77
Cell parameters: 9.4963; 8.0181; 21.3804; 90; 94.107; 90;  

COD ID: 1501733
CIF file Formula: - C22 H12 O2 S -
Comments: Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes. The journal of physical chemistry. A 115(30) (2011) 8563-8570
Space group: P 1 21/n 1
Cell volume: 1623.77
Cell parameters: 9.4963; 8.0181; 21.3804; 90; 94.107; 90;  

COD ID: 1501734
CIF file Formula: - C22 H12 O2 S -
Comments: Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes. The journal of physical chemistry. A 115(30) (2011) 8563-8570
Space group: P 1 21/n 1
Cell volume: 1653.24
Cell parameters: 9.5862; 8.1401; 21.2445; 90; 94.236; 90;  

COD ID: 1501735
CIF file Formula: - C22 H12 O2 S -
Comments: Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes. The journal of physical chemistry. A 115(30) (2011) 8563-8570
Space group: P 1 21/n 1
Cell volume: 1670.7
Cell parameters: 9.6404; 8.2037; 21.187; 90; 94.384; 90;  

COD ID: 1501736
CIF file Formula: - C22 H12 O2 S -
Comments: Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes. The journal of physical chemistry. A 115(30) (2011) 8563-8570
Space group: P 1 21/n 1
Cell volume: 1673.1
Cell parameters: 9.6444; 8.216; 21.172; 90; 94.206; 90;  

COD ID: 1501737
CIF file Formula: - C22 H12 O2 S -
Comments: Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes. The journal of physical chemistry. A 115(30) (2011) 8563-8570
Space group: P 1 21/n 1
Cell volume: 1679.3
Cell parameters: 9.656; 8.247; 21.156; 90; 94.6; 90;  

COD ID: 1501738
CIF file Formula: - C28 H16 O2 -
Comments: Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes. The journal of physical chemistry. A 115(30) (2011) 8563-8570
Space group: P 1 21/n 1
Cell volume: 920.2
Cell parameters: 10.1199; 8.2949; 11.6257; 90; 109.455; 90;  

COD ID: 1501739
CIF file Formula: - C28 H16 O2 -
Comments: Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes. The journal of physical chemistry. A 115(30) (2011) 8563-8570
Space group: P 1 21/n 1
Cell volume: 943.03
Cell parameters: 10.1822; 8.4359; 11.6494; 90; 109.537; 90;  

COD ID: 1501740
CIF file Formula: - C28 H16 O2 -
Comments: Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes. The journal of physical chemistry. A 115(30) (2011) 8563-8570
Space group: P 1 21/n 1
Cell volume: 962.67
Cell parameters: 10.2391; 8.5602; 11.6621; 90; 109.646; 90;  

COD ID: 1501741
CIF file Formula: - C28 H16 O2 -
Comments: Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes. The journal of physical chemistry. A 115(30) (2011) 8563-8570
Space group: P 1 21/n 1
Cell volume: 973.31
Cell parameters: 10.2759; 8.6249; 11.6667; 90; 109.729; 90;  

COD ID: 1501742
CIF file Formula: - C28 H16 O2 -
Comments: Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes. The journal of physical chemistry. A 115(30) (2011) 8563-8570
Space group: P 1 21/n 1
Cell volume: 974.35
Cell parameters: 10.2832; 8.6313; 11.6644; 90; 109.758; 90;  

COD ID: 1501744
CIF file Formula: - C56 H38 N4 -
Comments: Yamashita, Hiroaki; Abe, Jiro Photochromic properties of [2.2]paracyclophane-bridged imidazole dimer with increased photosensitivity by introducing pyrenyl moiety. The journal of physical chemistry. A 115(46) (2011) 13332-13337
Space group: P -1
Cell volume: 1950.5
Cell parameters: 12.15; 13.307; 14.206; 64.599; 71.92; 74.904;  

COD ID: 1501745
CIF file Formula: - C11 H8 N4 S -
Comments: Nakanishi, Waro; Hayashi, Satoko; Pitak, Mateusz B.; Hursthouse, Michael B.; Coles, Simon J. Dynamic and static behaviors of N-Z-N σ(3c-4e) (Z = S, Se, and Te) interactions: atoms-in-molecules dual functional analysis with high-resolution X-ray diffraction determination of electron densities for 2-(2-pyridylimino)-2H-1,2,4-thiadiazolo[2,3-a]pyridine. The journal of physical chemistry. A 115(42) (2011) 11775-11787
Space group: C 1 2/c 1
Cell volume: 2000.2
Cell parameters: 10.97; 8.986; 20.881; 90; 103.66; 90;  

COD ID: 1501750
CIF file Formula: - C13 H18 N2 -
Comments: Galievsky, Victor A.; Druzhinin, Sergey I.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Mayer, Peter; Zachariasse, Klaas A. Presence and absence of excited state intramolecular charge transfer with the six isomers of dicyano-N,N-dimethylaniline and dicyano-(N-methyl-N-isopropyl)aniline. The journal of physical chemistry. A 115(40) (2011) 10823-10845
Space group: C 1 2/c 1
Cell volume: 4888.2
Cell parameters: 16.649; 14.441; 20.354; 90; 92.7; 90;  

COD ID: 1501751
CIF file Formula: - C11 H9 N3 -
Comments: Galievsky, Victor A.; Druzhinin, Sergey I.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Mayer, Peter; Zachariasse, Klaas A. Presence and absence of excited state intramolecular charge transfer with the six isomers of dicyano-N,N-dimethylaniline and dicyano-(N-methyl-N-isopropyl)aniline. The journal of physical chemistry. A 115(40) (2011) 10823-10845
Space group: P -1
Cell volume: 462.9
Cell parameters: 7.947; 8.13; 8.153; 85.9; 76.26; 64.85;  

COD ID: 1501752
CIF file Formula: - C12 H13 N3 -
Comments: Galievsky, Victor A.; Druzhinin, Sergey I.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Mayer, Peter; Zachariasse, Klaas A. Presence and absence of excited state intramolecular charge transfer with the six isomers of dicyano-N,N-dimethylaniline and dicyano-(N-methyl-N-isopropyl)aniline. The journal of physical chemistry. A 115(40) (2011) 10823-10845
Space group: P 1 21/c 1
Cell volume: 1103.31
Cell parameters: 7.462; 10.6319; 14.242; 90; 102.453; 90;  

COD ID: 1501753
CIF file Formula: - C12 H13 N3 -
Comments: Galievsky, Victor A.; Druzhinin, Sergey I.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Mayer, Peter; Zachariasse, Klaas A. Presence and absence of excited state intramolecular charge transfer with the six isomers of dicyano-N,N-dimethylaniline and dicyano-(N-methyl-N-isopropyl)aniline. The journal of physical chemistry. A 115(40) (2011) 10823-10845
Space group: P 1 21/c 1
Cell volume: 1100.39
Cell parameters: 10.2495; 6.8618; 15.9772; 90; 101.686; 90;  

COD ID: 1501754
CIF file Formula: - C12 H13 N3 -
Comments: Galievsky, Victor A.; Druzhinin, Sergey I.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Mayer, Peter; Zachariasse, Klaas A. Presence and absence of excited state intramolecular charge transfer with the six isomers of dicyano-N,N-dimethylaniline and dicyano-(N-methyl-N-isopropyl)aniline. The journal of physical chemistry. A 115(40) (2011) 10823-10845
Space group: P 1 21/n 1
Cell volume: 1097.25
Cell parameters: 8.9832; 12.6212; 9.6863; 90; 92.414; 90;  

COD ID: 1501755
CIF file Formula: - C10 H9 N3 -
Comments: Galievsky, Victor A.; Druzhinin, Sergey I.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Mayer, Peter; Zachariasse, Klaas A. Presence and absence of excited state intramolecular charge transfer with the six isomers of dicyano-N,N-dimethylaniline and dicyano-(N-methyl-N-isopropyl)aniline. The journal of physical chemistry. A 115(40) (2011) 10823-10845
Space group: P -1
Cell volume: 457.56
Cell parameters: 8.0083; 8.1614; 8.1965; 85.25; 62.613; 74.373;  

COD ID: 1501756
CIF file Formula: - Cl4 Cs2 O2 U -
Comments: Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan Characterization of bonding in cesium uranyl chloride: topological analysis of the experimental charge density. The journal of physical chemistry. A 115(45) (2011) 13016-13023
Space group: C 1 2/m 1
Cell volume: 511.01
Cell parameters: 11.7882; 7.6411; 5.7686; 90; 100.438; 90;  

COD ID: 1501759
CIF file Formula: - C10 H16 N6 O4 -
Comments: Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes. The journal of physical chemistry. A 115(35) (2011) 10087-10096
Space group: P b c a
Cell volume: 2571.3
Cell parameters: 16.138; 7.0036; 22.75; 90; 90; 90;  

COD ID: 1501760
CIF file Formula: - C18 H14 N4 O4 -
Comments: Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes. The journal of physical chemistry. A 115(35) (2011) 10087-10096
Space group: P 1 21/c 1
Cell volume: 1659.38
Cell parameters: 10.9187; 10.9859; 14.7065; 90; 109.838; 90;  

COD ID: 1501761
CIF file Formula: - C18 H14 N4 O4 -
Comments: Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes. The journal of physical chemistry. A 115(35) (2011) 10087-10096
Space group: P 1 21/n 1
Cell volume: 1715.82
Cell parameters: 9.2057; 9.0165; 21.1691; 90; 102.445; 90;  

COD ID: 1501762
CIF file Formula: - C18 H14 N4 O4 -
Comments: Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes. The journal of physical chemistry. A 115(35) (2011) 10087-10096
Space group: P -1
Cell volume: 1668.26
Cell parameters: 7.865; 9.6359; 23.304; 89.901; 88.777; 70.877;  

COD ID: 1501763
CIF file Formula: - C20 H18 N4 O4 -
Comments: Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes. The journal of physical chemistry. A 115(35) (2011) 10087-10096
Space group: P -1
Cell volume: 891.7
Cell parameters: 9.6792; 10.0246; 10.2564; 108.14; 97.415; 104.581;  

COD ID: 1501764
CIF file Formula: - C20 H30 N4 O4 -
Comments: Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes. The journal of physical chemistry. A 115(35) (2011) 10087-10096
Space group: P n m a
Cell volume: 2098.8
Cell parameters: 11.6274; 6.7904; 26.582; 90; 90; 90;  

COD ID: 1501765
CIF file Formula: - C12 H18 N4 O4 -
Comments: Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes. The journal of physical chemistry. A 115(35) (2011) 10087-10096
Space group: P 1 21/c 1
Cell volume: 1401.5
Cell parameters: 8.3647; 21.533; 7.79; 90; 92.707; 90;  

COD ID: 1501766
CIF file Formula: - C14 H24 N6 O4 -
Comments: Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes. The journal of physical chemistry. A 115(35) (2011) 10087-10096
Space group: P 1 21/c 1
Cell volume: 1761.48
Cell parameters: 12.7313; 15.6701; 9.4477; 90; 110.843; 90;  

COD ID: 1501767
CIF file Formula: - C10 H12 Cl2 N4 O6 -
Comments: Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes. The journal of physical chemistry. A 115(35) (2011) 10087-10096
Space group: P 1 21/n 1
Cell volume: 1477.89
Cell parameters: 10.3054; 4.4342; 32.6413; 90; 97.77; 90;  

COD ID: 1501771
CIF file Formula: - C463.98 H239.98 N32 O313.66 Zn52 -
Comments: Larsen, Randy W.; Miksovska, Jaroslava; Musselman, Ronald L.; Wojtas, Lukasz Ground- and excited-state properties of Zn(II) tetrakis(4-tetramethylpyridyl) pophyrin specifically encapsulated within a Zn(II) HKUST metal-organic framework. The journal of physical chemistry. A 115(42) (2011) 11519-11524
Space group: F m -3 m
Cell volume: 18496.3
Cell parameters: 26.4461; 26.4461; 26.4461; 90; 90; 90;  

COD ID: 1501774
CIF file Formula: - C29 H25 F4 N8 S2 -
Comments: von Eschwege, Karel G.; Conradie, Jeanet; Kuhn, Annemarie Dithizone and Its oxidation products: a DFT, spectroscopic, and X-ray structural study. The journal of physical chemistry. A 115(51) (2011) 14637-14646
Space group: P -1
Cell volume: 1447.96
Cell parameters: 7.6537; 12.4352; 16.3279; 73.674; 85.27; 76.176;  

COD ID: 1502675
CIF file Formula: - B F3 H3 N -
Comments: Mebs, Stefan; Grabowsky, Simon; Förster, Diana; Kickbusch, Rainer; Hartl, Monika; Daemen, Luke L.; Morgenroth, Wolfgang; Luger, Peter; Paulus, Beate; Lentz, Dieter Charge transfer via the dative N-B bond and dihydrogen contacts. Experimental and theoretical electron density studies of small Lewis acid-base adducts. The journal of physical chemistry. A 114(37) (2010) 10185-10196
Space group: P b c a
Cell volume: 587.07
Cell parameters: 8.0067; 7.9511; 9.2216; 90; 90; 90;  

COD ID: 1502676
CIF file Formula: - B H7 N2 -
Comments: Mebs, Stefan; Grabowsky, Simon; Förster, Diana; Kickbusch, Rainer; Hartl, Monika; Daemen, Luke L.; Morgenroth, Wolfgang; Luger, Peter; Paulus, Beate; Lentz, Dieter Charge transfer via the dative N-B bond and dihydrogen contacts. Experimental and theoretical electron density studies of small Lewis acid-base adducts. The journal of physical chemistry. A 114(37) (2010) 10185-10196
Space group: P b c n
Cell volume: 625.37
Cell parameters: 12.974; 5.0702; 9.5069; 90; 90; 90;  

COD ID: 1502678
CIF file Formula: - C44 H40 N2 O4 -
Comments: Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound. The journal of physical chemistry. A 114(27) (2010) 7377-7381
Space group: P -1
Cell volume: 881.89
Cell parameters: 8.4011; 10.7176; 11.4368; 67.813; 83.709; 67.757;  

COD ID: 1502679
CIF file Formula: - C44 H40 N2 O4 -
Comments: Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound. The journal of physical chemistry. A 114(27) (2010) 7377-7381
Space group: P -1
Cell volume: 872.67
Cell parameters: 8.4065; 10.7888; 11.3346; 66.999; 86.542; 67.967;  

COD ID: 1502680
CIF file Formula: - C44 H40 N2 O4 -
Comments: Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound. The journal of physical chemistry. A 114(27) (2010) 7377-7381
Space group: P -1
Cell volume: 887.73
Cell parameters: 8.4124; 10.7275; 11.4652; 67.875; 84.032; 67.981;  

COD ID: 1502681
CIF file Formula: - C44 H40 N2 O4 -
Comments: Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound. The journal of physical chemistry. A 114(27) (2010) 7377-7381
Space group: P -1
Cell volume: 878.61
Cell parameters: 8.4248; 10.8144; 11.364; 66.894; 86.649; 68.06;  

COD ID: 1502682
CIF file Formula: - C44 H40 N2 O4 -
Comments: Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound. The journal of physical chemistry. A 114(27) (2010) 7377-7381
Space group: P -1
Cell volume: 866.65
Cell parameters: 8.4113; 10.8816; 11.4046; 65.404; 86.157; 66.822;  

COD ID: 1502683
CIF file Formula: - C44 H40 N2 O4 -
Comments: Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound. The journal of physical chemistry. A 114(27) (2010) 7377-7381
Space group: P -1
Cell volume: 860.25
Cell parameters: 8.3944; 10.8552; 11.3656; 65.502; 86.065; 66.745;  

COD ID: 1502703
CIF file Formula: - F N3 O2 S -
Comments: Zeng, Xiaoqing; Gerken, Michael; Beckers, Helmut; Willner, Helge Anomeric effects in sulfonyl compounds: an experimental and computational study of fluorosulfonyl azide, FSO(2)N(3), and trifluoromethylsulfonyl azide, CF(3)SO(2)N(3). The journal of physical chemistry. A 114(28) (2010) 7624-7630
Space group: C 1 c 1
Cell volume: 405.27
Cell parameters: 7.0017; 13.5124; 5.017; 90; 121.37; 90;  

COD ID: 1502704
CIF file Formula: - C F3 N3 O2 S -
Comments: Zeng, Xiaoqing; Gerken, Michael; Beckers, Helmut; Willner, Helge Anomeric effects in sulfonyl compounds: an experimental and computational study of fluorosulfonyl azide, FSO(2)N(3), and trifluoromethylsulfonyl azide, CF(3)SO(2)N(3). The journal of physical chemistry. A 114(28) (2010) 7624-7630
Space group: P 1 21/c 1
Cell volume: 579.99
Cell parameters: 5.0666; 17.0136; 7.0041; 90; 106.13; 90;  

COD ID: 1502705
CIF file Formula: - C23 H28 N2 -
Comments: Cruz, A. J.; Siam, K.; Moore, C.; Islam, M.; Rillema, D. P. Dicyano and pyridine derivatives of retinal: synthesis and vibronic, electronic, and photophysical properties. The journal of physical chemistry. A 114(25) (2010) 6766-6775
Space group: P 1 21/n 1
Cell volume: 2064.5
Cell parameters: 10.296; 11.5493; 17.6364; 90; 100.126; 90;  

COD ID: 1502706
CIF file Formula: - C27 H32 N2 -
Comments: Cruz, A. J.; Siam, K.; Moore, C.; Islam, M.; Rillema, D. P. Dicyano and pyridine derivatives of retinal: synthesis and vibronic, electronic, and photophysical properties. The journal of physical chemistry. A 114(25) (2010) 6766-6775
Space group: P -1
Cell volume: 1160.61
Cell parameters: 6.8351; 7.4409; 24.397; 89.25; 85.685; 69.736;  

COD ID: 1502714
CIF file Formula: - C12 O12 Ru3 -
Comments: Gervasio, Giuliana; Marabello, Domenica; Bianchi, Riccardo; Forni, Alessandra Detection of weak intramolecular interactions in Ru(3)(CO)(12) by topological analysis of charge density distributions. The journal of physical chemistry. A 114(34) (2010) 9368-9373
Space group: P 1 21/n 1
Cell volume: 1653.79
Cell parameters: 7.9959; 14.6373; 14.3746; 90; 100.578; 90;  

COD ID: 1502721
CIF file Formula: - C4 H9 Li2 Mo N O9 -
Comments: Deb, Dibakar; Giri, Santanab; Chattaraj, Pratim K.; Bhattacharjee, Manish Synthesis and structure of a 3D porous network containing aromatic 1D chains of Li(6) rings: experimental and computational studies. The journal of physical chemistry. A 114(40) (2010) 10871-10877
Space group: C 1 2/m 1
Cell volume: 960.82
Cell parameters: 13.0031; 14.4347; 5.1506; 90; 96.347; 90;  

COD ID: 1502722
CIF file Formula: - C7 H8 N2 O -
Comments: Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari Self-organization of 2-acylaminopyridines in the solid state and in solution. The journal of physical chemistry. A 114(38) (2010) 10421-10426
Space group: C 1 2/c 1
Cell volume: 2752.22
Cell parameters: 19.7305; 7.5421; 19.521; 90; 108.659; 90;  

COD ID: 1502723
CIF file Formula: - C8 H10 N2 O -
Comments: Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari Self-organization of 2-acylaminopyridines in the solid state and in solution. The journal of physical chemistry. A 114(38) (2010) 10421-10426
Space group: P -1
Cell volume: 798.66
Cell parameters: 7.76; 8.5323; 12.8473; 86.484; 86.143; 70.363;  

COD ID: 1502724
CIF file Formula: - C8 H10 N2 O -
Comments: Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari Self-organization of 2-acylaminopyridines in the solid state and in solution. The journal of physical chemistry. A 114(38) (2010) 10421-10426
Space group: P c c n
Cell volume: 1570.4
Cell parameters: 12.7255; 15.1322; 8.1552; 90; 90; 90;  

COD ID: 1502725
CIF file Formula: - C9 H12 N2 O -
Comments: Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari Self-organization of 2-acylaminopyridines in the solid state and in solution. The journal of physical chemistry. A 114(38) (2010) 10421-10426
Space group: P 1 21/c 1
Cell volume: 1847.46
Cell parameters: 16.3623; 9.5058; 12.8922; 90; 112.879; 90;  

COD ID: 1502726
CIF file Formula: - C9 H12 N2 O -
Comments: Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari Self-organization of 2-acylaminopyridines in the solid state and in solution. The journal of physical chemistry. A 114(38) (2010) 10421-10426
Space group: C 1 2/c 1
Cell volume: 1814.8
Cell parameters: 15.0714; 9.4669; 12.7208; 90; 90.861; 90;  

COD ID: 1502727
CIF file Formula: - C10 H14 N2 O -
Comments: Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari Self-organization of 2-acylaminopyridines in the solid state and in solution. The journal of physical chemistry. A 114(38) (2010) 10421-10426
Space group: R 3 c :H
Cell volume: 4614.43
Cell parameters: 23.5657; 23.5657; 9.5946; 90; 90; 120;  

COD ID: 1502728
CIF file Formula: - C10 H14 N2 O -
Comments: Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari Self-organization of 2-acylaminopyridines in the solid state and in solution. The journal of physical chemistry. A 114(38) (2010) 10421-10426
Space group: P 1 21/n 1
Cell volume: 3041.73
Cell parameters: 9.8731; 10.0067; 30.9126; 90; 95.154; 90;  

COD ID: 1502729
CIF file Formula: - C11 H16 N2 O -
Comments: Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari Self-organization of 2-acylaminopyridines in the solid state and in solution. The journal of physical chemistry. A 114(38) (2010) 10421-10426
Space group: P b c a
Cell volume: 2219.09
Cell parameters: 11.0135; 10.1491; 19.8528; 90; 90; 90;  

COD ID: 1502730
CIF file Formula: - C16 H20 N2 O -
Comments: Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari Self-organization of 2-acylaminopyridines in the solid state and in solution. The journal of physical chemistry. A 114(38) (2010) 10421-10426
Space group: P c c n
Cell volume: 2704.41
Cell parameters: 9.8846; 27.5538; 9.9296; 90; 90; 90;  

COD ID: 1502732
CIF file Formula: - C21 H17 N O -
Comments: Coe, Benjamin J.; Fielden, John; Foxon, Simon P.; Helliwell, Madeleine; Brunschwig, Bruce S.; Asselberghs, Inge; Clays, Koen; Olesiak, Joanna; Matczyszyn, Katarzyna; Samoc, Marek Quadratic and cubic nonlinear optical properties of salts of diquat-based chromophores with diphenylamino substituents. The journal of physical chemistry. A 114(45) (2010) 12028-12041
Space group: P 1 21/c 1
Cell volume: 1552.1
Cell parameters: 8.966; 18.422; 10.4846; 90; 116.327; 90;  

COD ID: 1502733
CIF file Formula: - C38.5 H38.75 F12 N3.25 O0.5 P2 -
Comments: Coe, Benjamin J.; Fielden, John; Foxon, Simon P.; Helliwell, Madeleine; Brunschwig, Bruce S.; Asselberghs, Inge; Clays, Koen; Olesiak, Joanna; Matczyszyn, Katarzyna; Samoc, Marek Quadratic and cubic nonlinear optical properties of salts of diquat-based chromophores with diphenylamino substituents. The journal of physical chemistry. A 114(45) (2010) 12028-12041
Space group: P -1
Cell volume: 2150.1
Cell parameters: 8.0652; 13.81; 20.684; 106.539; 99.424; 96.092;  

COD ID: 1502736
CIF file Formula: - C24 H25 N O2 -
Comments: Jaworska, Magdalena; Hrynczyszyn, Paweł B; Wełniak, Mirosław; Wojtczak, Andrzej; Nowicka, Katarzyna; Krasiński, Grzegorz; Kassassir, Hassan; Ciesielski, Włodzimierz; Potrzebowski, Marek J. Solid state NMR spectroscopy as a precise tool for assigning the tautomeric form and proton position in the intramolecular bridges of o-hydroxy Schiff bases. The journal of physical chemistry. A 114(47) (2010) 12522-12530
Space group: P 21 21 21
Cell volume: 1993.6
Cell parameters: 6.1987; 16.054; 20.033; 90; 90; 90;  

COD ID: 1502737
CIF file Formula: - C24 H25 N O3 -
Comments: Jaworska, Magdalena; Hrynczyszyn, Paweł B; Wełniak, Mirosław; Wojtczak, Andrzej; Nowicka, Katarzyna; Krasiński, Grzegorz; Kassassir, Hassan; Ciesielski, Włodzimierz; Potrzebowski, Marek J. Solid state NMR spectroscopy as a precise tool for assigning the tautomeric form and proton position in the intramolecular bridges of o-hydroxy Schiff bases. The journal of physical chemistry. A 114(47) (2010) 12522-12530
Space group: P 1 21 1
Cell volume: 1011.3
Cell parameters: 11.414; 8.499; 11.529; 90; 115.28; 90;  

COD ID: 1502739
CIF file Formula: - C12 H4 Fe3 O11 -
Comments: Farrugia, Louis J.; Senn, Hans Martin Metal-metal and metal-ligand bonding at a QTAIM catastrophe: a combined experimental and theoretical charge density study on the alkylidyne cluster Fe3(μ-H)(μ-COMe)(CO)10. The journal of physical chemistry. A 114(51) (2010) 13418-13433
Space group: P 1 21/c 1
Cell volume: 1640.61
Cell parameters: 7.4672; 16.4731; 13.7414; 90; 103.927; 90;  

COD ID: 1502740
CIF file Formula: - C12 H4 Fe3 O11 -
Comments: Farrugia, Louis J.; Senn, Hans Martin Metal-metal and metal-ligand bonding at a QTAIM catastrophe: a combined experimental and theoretical charge density study on the alkylidyne cluster Fe3(μ-H)(μ-COMe)(CO)10. The journal of physical chemistry. A 114(51) (2010) 13418-13433
Space group: P 1 21/c 1
Cell volume: 1640.61
Cell parameters: 7.4672; 16.4731; 13.7414; 90; 103.927; 90;  

COD ID: 1502741
CIF file Formula: - C10 H8 Cl N O -
Comments: Hathwar, Venkatesha R.; Guru Row, Tayur N. Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry. The journal of physical chemistry. A 114(51) (2010) 13434-13441
Space group: P -1
Cell volume: 414
Cell parameters: 7.088; 7.22; 9.14; 92.55; 106.95; 110.32;  

COD ID: 1502742
CIF file Formula: - C5 H4 Cl N O -
Comments: Hathwar, Venkatesha R.; Guru Row, Tayur N. Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry. The journal of physical chemistry. A 114(51) (2010) 13434-13441
Space group: F d d 2
Cell volume: 2173.08
Cell parameters: 23.1021; 25.1758; 3.7363; 90; 90; 90;  

COD ID: 1502743
CIF file Formula: - C11 H9 Cl2 N -
Comments: Hathwar, Venkatesha R.; Guru Row, Tayur N. Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry. The journal of physical chemistry. A 114(51) (2010) 13434-13441
Space group: P 1 21/c 1
Cell volume: 1012.6
Cell parameters: 14.98; 4.5662; 14.858; 90; 94.87; 90;  

COD ID: 1502744
CIF file Formula: - C20 H14 O -
Comments: Schwerin, Andrew F.; Johnson, Justin C.; Smith, Millicent B.; Sreearunothai, Paiboon; Popović, Duska; Cerný, Jirí; Havlas, Zdenek; Paci, Irina; Akdag, Akin; MacLeod, Matthew K.; Chen, Xudong; David, Donald E.; Ratner, Mark A.; Miller, John R.; Nozik, Arthur J.; Michl, Josef Toward designed singlet fission: electronic states and photophysics of 1,3-diphenylisobenzofuran. The journal of physical chemistry. A 114(3) (2010) 1457-1473
Space group: P 1 2/c 1
Cell volume: 1374.51
Cell parameters: 12.8954; 5.5486; 20.0322; 90; 106.472; 90;  

COD ID: 1502745
CIF file Formula: - C18 H14 N2 O4 -
Comments: Sonoda, Yoriko; Tsuzuki, Seiji; Goto, Midori; Tohnai, Norimitsu; Yoshida, Masaru Fluorescence spectroscopic properties of nitro-substituted diphenylpolyenes: effects of intramolecular planarization and intermolecular interactions in crystals. The journal of physical chemistry. A 114(1) (2010) 172-182
Space group: P 1 21/n 1
Cell volume: 1520.7
Cell parameters: 19.3408; 3.8902; 20.212; 90; 90.594; 90;  

COD ID: 1502746
CIF file Formula: - C18 H14 N2 O4 -
Comments: Sonoda, Yoriko; Tsuzuki, Seiji; Goto, Midori; Tohnai, Norimitsu; Yoshida, Masaru Fluorescence spectroscopic properties of nitro-substituted diphenylpolyenes: effects of intramolecular planarization and intermolecular interactions in crystals. The journal of physical chemistry. A 114(1) (2010) 172-182
Space group: P -1
Cell volume: 758.1
Cell parameters: 6.3063; 10.8492; 12.374; 107.847; 98.976; 103.827;  

COD ID: 1502760
CIF file Formula: - C47 H49 N3 -
Comments: Suwa, Kazuya; Otsuki, Joe; Goto, Kei Photoisomerization and thermal isomerization of shuttlecock- and bowl-equipped (phenylazo)pyridines. The journal of physical chemistry. A 114(2) (2010) 884-890
Space group: P b c a
Cell volume: 8073
Cell parameters: 11.408; 25.189; 28.093; 90; 90; 90;  

COD ID: 1502761
CIF file Formula: - C61 H61 N3 -
Comments: Suwa, Kazuya; Otsuki, Joe; Goto, Kei Photoisomerization and thermal isomerization of shuttlecock- and bowl-equipped (phenylazo)pyridines. The journal of physical chemistry. A 114(2) (2010) 884-890
Space group: P -1
Cell volume: 2377.3
Cell parameters: 11.4828; 12.8037; 17.557; 103.938; 103.837; 98.1698;  

COD ID: 1502762
CIF file Formula: - C61 H61 N3 O -
Comments: Suwa, Kazuya; Otsuki, Joe; Goto, Kei Photoisomerization and thermal isomerization of shuttlecock- and bowl-equipped (phenylazo)pyridines. The journal of physical chemistry. A 114(2) (2010) 884-890
Space group: P -1
Cell volume: 4825
Cell parameters: 13.967; 17.661; 20.091; 95.541; 99.166; 96.727;  

COD ID: 1504353
CIF file Formula: - C32 H16 F18 N3 O6 Sm -
Comments: Hasegawa, Yasuchika; Tsuruoka, Shin-ichi; Yoshida, Takahiko; Kawai, Hideki; Kawai, Tsuyoshi Enhanced deep-red luminescence of tris(hexafluoroacetylacetonato)samarium(III) complex with phenanthroline in solution by control of ligand coordination. The journal of physical chemistry. A 112(5) (2008) 803-807
Space group: P -1
Cell volume: 3739.08
Cell parameters: 11.5889; 17.5357; 18.8203; 79.3974; 84.1179; 88.0187;  

COD ID: 1504354
CIF file Formula: - C41 H22 F18 N5 O6 Sm -
Comments: Hasegawa, Yasuchika; Tsuruoka, Shin-ichi; Yoshida, Takahiko; Kawai, Hideki; Kawai, Tsuyoshi Enhanced deep-red luminescence of tris(hexafluoroacetylacetonato)samarium(III) complex with phenanthroline in solution by control of ligand coordination. The journal of physical chemistry. A 112(5) (2008) 803-807
Space group: P 1 21/n 1
Cell volume: 4731.9
Cell parameters: 11.69; 19.656; 20.63; 90; 93.412; 90;  

COD ID: 1504356
CIF file Formula: - C15 H22 N2 -
Comments: Druzhinin, Sergey I.; Dubbaka, Srinivas Reddy; Knochel, Paul; Kovalenko, Sergey A.; Mayer, Peter; Senyushkina, Tamara; Zachariasse, Klaas A. Ultrafast intramolecular charge transfer with strongly twisted aminobenzonitriles: 4-(di-tert-butylamino)benzonitrile and 3-(di-tert-butylamino)benzonitrile. The journal of physical chemistry. A 112(13) (2008) 2749-2761
Space group: P 1 21 1
Cell volume: 1402.26
Cell parameters: 7.815; 22.2685; 8.2607; 90; 102.73; 90;  

COD ID: 1504358
CIF file Formula: - C8 H18 F6 O6 P2 S2 -
Comments: Wolstenholme, David J.; Weigand, Jan J.; Davidson, Reagan J.; Pearson, Jason K.; Cameron, T. Stanley Understanding the electronic structure, reactivity, and hydrogen bonding for a 1,2-diphosphonium dication. The journal of physical chemistry. A 112(15) (2008) 3424-3431
Space group: R -3 m :H
Cell volume: 1298.62
Cell parameters: 9.1795; 9.1795; 17.7956; 90; 90; 120;  

COD ID: 1504359
CIF file Formula: - C28 H24 Cl2 N2 Pt -
Comments: Shao, Pin; Li, Yunjing; Sun, Wenfang Cyclometalated platinum(II) complex with strong and broadband nonlinear optical response. The journal of physical chemistry. A 112(6) (2008) 1172-1179
Space group: P 1 21/c 1
Cell volume: 2514.26
Cell parameters: 16.2361; 9.511; 17.9203; 90; 114.692; 90;  

COD ID: 1504360
CIF file Formula: - C11 H10 Fe O -
Comments: Lousada, Claudio M.; Pinto, Susana S.; Lopes, José N Canongia; da Piedade, M. Fatima Minas; Diogo, Hermínio P; da Piedade, Manuel E Minas Experimental and molecular dynamics simulation study of the sublimation and vaporization energetics of iron metalocenes. crystal structures of Fe(eta5-C5H4CH3)2 and Fe[(eta5-(C5H5)(eta5-C5H4CHO)]. The journal of physical chemistry. A 112(13) (2008) 2977-2987
Space group: P 21 21 21
Cell volume: 907.9
Cell parameters: 7.639; 10.518; 11.3; 90; 90; 90;  

COD ID: 1504361
CIF file Formula: - C12 H14 Fe -
Comments: Lousada, Claudio M.; Pinto, Susana S.; Lopes, José N Canongia; da Piedade, M. Fatima Minas; Diogo, Hermínio P; da Piedade, Manuel E Minas Experimental and molecular dynamics simulation study of the sublimation and vaporization energetics of iron metalocenes. crystal structures of Fe(eta5-C5H4CH3)2 and Fe[(eta5-(C5H5)(eta5-C5H4CHO)]. The journal of physical chemistry. A 112(13) (2008) 2977-2987
Space group: P 1 21/a 1
Cell volume: 991.5
Cell parameters: 10.954; 7.526; 12.334; 90; 102.81; 90;  

COD ID: 1504362
CIF file Formula: - C38 H46 Cu N20 O6 -
Comments: Yamamura, Yasuhisa; Shimoi, Hiroyasu; Sumita, Masato; Yasuzuka, Syuma; Adachi, Keiichi; Fuyuhiro, Akira; Kawata, Satoshi; Saito, Kazuya Calorimetric study of correlated disordering in [Hdamel]2[Cu(II)(tdpd)2] x 2 THF crystal. The journal of physical chemistry. A 112(19) (2008) 4465-4469
Space group: P -1
Cell volume: 1120.6
Cell parameters: 8.096; 9.908; 15.278; 96.055; 92.863; 112.48;  

COD ID: 1504369
CIF file Formula: - C29 H21 N3 S3 -
Comments: Nakagawa, Tetsuya; Hasegawa, Yasuchika; Kawai, Tsuyoshi Photoresponsive europium(III) complex based on photochromic reaction. The journal of physical chemistry. A 112(23) (2008) 5096-5103
Space group: P 1 21/c 1
Cell volume: 2452.6
Cell parameters: 13.4193; 10.3767; 17.7646; 90; 97.4801; 90;  

COD ID: 1504370
CIF file Formula: - C5 H7 O2 -
Comments: Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane. The journal of physical chemistry. A 112(29) (2008) 6667-6677
Space group: P b c n
Cell volume: 958.1
Cell parameters: 9.064; 9.227; 11.456; 90; 90; 90;  

COD ID: 1504371
CIF file Formula: - C5 H7 O2 -
Comments: Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane. The journal of physical chemistry. A 112(29) (2008) 6667-6677
Space group: P b c n
Cell volume: 953
Cell parameters: 9.062; 9.216; 11.411; 90; 90; 90;  

COD ID: 1504372
CIF file Formula: - C5 H7 O2 -
Comments: Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane. The journal of physical chemistry. A 112(29) (2008) 6667-6677
Space group: P b c n
Cell volume: 962.4
Cell parameters: 9.079; 9.247; 11.464; 90; 90; 90;  

COD ID: 1504373
CIF file Formula: - C5 H7 O2 -
Comments: Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane. The journal of physical chemistry. A 112(29) (2008) 6667-6677
Space group: P b c n
Cell volume: 964.9
Cell parameters: 9.099; 9.225; 11.495; 90; 90; 90;  

COD ID: 1504374
CIF file Formula: - C5 H7 O2 -
Comments: Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane. The journal of physical chemistry. A 112(29) (2008) 6667-6677
Space group: P b c n
Cell volume: 1008.6
Cell parameters: 9.12; 9.359; 11.817; 90; 90; 90;  

COD ID: 1504375
CIF file Formula: - C10 H14 O4 -
Comments: Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane. The journal of physical chemistry. A 112(29) (2008) 6667-6677
Space group: P b c n
Cell volume: 962.7
Cell parameters: 9.0859; 9.2413; 11.465; 90; 90; 90;  

COD ID: 1504377
CIF file Formula: - C4 H8 N2 S2 -
Comments: Bushmarinov, Ivan S.; Antipin, Mikhail Yu; Akhmetova, Vnira R.; Nadyrgulova, Guzel R.; Lyssenko, Konstantin A. Stereoelectronic effects in N-C-S and N-N-C systems: experimental and ab initio AIM study. The journal of physical chemistry. A 112(22) (2008) 5017-5023
Space group: C 1 2/c 1
Cell volume: 612.36
Cell parameters: 12.1589; 4.788; 10.7556; 90; 102.048; 90;  

COD ID: 1504388
CIF file Formula: - C20 H11 Au0.57 N6 Ni0.43 O2 S4 -
Comments: Ren, Xiaoming; Sui, Yunxia; Liu, Guangxiang; Xie, Jingli Observation of intermolecular charge transfer in a quasi-one-dimensional molecular alloy system. The journal of physical chemistry. A 112(35) (2008) 8009-8014
Space group: P 1 21/c 1
Cell volume: 2292.6
Cell parameters: 12.191; 26.626; 7.2551; 90; 103.22; 90;  

COD ID: 1504401
CIF file Formula: - C65 H59.5 B2 F7 Ni O P3 -
Comments: Saraev, V. V.; Kraikivskii, P. B.; Svoboda, I.; Kuzakov, A. S.; Jordan, R. F. Synthesis, molecular structure, and EPR analysis of the three-coordinate Ni(I) complex [Ni(PPh3)3][BF4]. The journal of physical chemistry. A 112(48) (2008) 12449-12455
Space group: P -1
Cell volume: 2857.9
Cell parameters: 13.318; 13.946; 17.017; 76.88; 68.233; 83.948;  

COD ID: 1504405
CIF file Formula: - C12 H8 N2 -
Comments: Druzhinin, Sergey I.; Kovalenko, Sergey A.; Senyushkina, Tamara A.; Demeter, Attila; Machinek, Reinhard; Noltemeyer, Mathias; Zachariasse, Klaas A. Intramolecular charge transfer with the planarized 4-cyanofluorazene and its flexible counterpart 4-cyano-N-phenylpyrrole. Picosecond fluorescence decays and femtosecond excited-state absorption. The journal of physical chemistry. A 112(36) (2008) 8238-8253
Space group: P 1 21/n 1
Cell volume: 884.9
Cell parameters: 7.472; 8.749; 13.864; 90; 102.48; 90;  

COD ID: 1504406
CIF file Formula: - C11 H8 N2 -
Comments: Druzhinin, Sergey I.; Kovalenko, Sergey A.; Senyushkina, Tamara A.; Demeter, Attila; Machinek, Reinhard; Noltemeyer, Mathias; Zachariasse, Klaas A. Intramolecular charge transfer with the planarized 4-cyanofluorazene and its flexible counterpart 4-cyano-N-phenylpyrrole. Picosecond fluorescence decays and femtosecond excited-state absorption. The journal of physical chemistry. A 112(36) (2008) 8238-8253
Space group: F d d 2
Cell volume: 1733.5
Cell parameters: 12.839; 11.055; 12.213; 90; 90; 90;  

COD ID: 1504407
CIF file Formula: - C6 H16 Cu2 N4 O6 -
Comments: Farrugia, Louis J.; Middlemiss, Derek S.; Sillanpää, Reijo; Seppälä, Petri A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu(II) complexes containing weakly coordinated anions. The journal of physical chemistry. A 112(38) (2008) 9050-9067
Space group: P b c a
Cell volume: 1216.07
Cell parameters: 8.3395; 8.5023; 17.1507; 90; 90; 90;  

COD ID: 1504408
CIF file Formula: - C6 H16 Cu2 N4 O6 -
Comments: Farrugia, Louis J.; Middlemiss, Derek S.; Sillanpää, Reijo; Seppälä, Petri A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu(II) complexes containing weakly coordinated anions. The journal of physical chemistry. A 112(38) (2008) 9050-9067
Space group: P b c a
Cell volume: 1219.13
Cell parameters: 8.3459; 8.5084; 17.1684; 90; 90; 90;  

COD ID: 1504409
CIF file Formula: - C6 H16 Cu2 N4 O8 -
Comments: Farrugia, Louis J.; Middlemiss, Derek S.; Sillanpää, Reijo; Seppälä, Petri A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu(II) complexes containing weakly coordinated anions. The journal of physical chemistry. A 112(38) (2008) 9050-9067
Space group: P 1 21/c 1
Cell volume: 634.35
Cell parameters: 8.8024; 8.0562; 9.2531; 90; 104.818; 90;  

COD ID: 1504410
CIF file Formula: - C8 H18 Cu2 N2 O6 -
Comments: Farrugia, Louis J.; Middlemiss, Derek S.; Sillanpää, Reijo; Seppälä, Petri A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu(II) complexes containing weakly coordinated anions. The journal of physical chemistry. A 112(38) (2008) 9050-9067
Space group: P 1 21/c 1
Cell volume: 611.8
Cell parameters: 8.4758; 8.7735; 8.3445; 90; 99.616; 90;  

COD ID: 1504411
CIF file Formula: - C18 H15 Au Cl P -
Comments: Borissova, Alexandra O.; Korlyukov, Alexander A.; Antipin, Mikhail Yu; Lyssenko, Konstantin A. Estimation of dissociation energy in donor-acceptor complex AuCl x PPh3 via topological analysis of the experimental electron density distribution function. The journal of physical chemistry. A 112(46) (2008) 11519-11522
Space group: P 21 21 21
Cell volume: 1608.84
Cell parameters: 10.1077; 12.2492; 12.9943; 90; 90; 90;  

COD ID: 1504412
CIF file Formula: - C18 H16 N2 S4 -
Comments: Yu, Lei; Zhu, Qin-Yu; Zhang, Yong; Lei, Zhi-Xin; Niu, Gai-Yan; Dai, Jie Proton effects on diazafluorene derivatives with sulfur-rich substituents, a structural, spectroscopic and theoretical study. The journal of physical chemistry. A 112(51) (2008) 13672-13678
Space group: P -1
Cell volume: 1754.7
Cell parameters: 9.894; 13.952; 14.722; 106.546; 106.556; 103.482;  

COD ID: 1504413
CIF file Formula: - C19 H17 F3 N2 O3 S5 -
Comments: Yu, Lei; Zhu, Qin-Yu; Zhang, Yong; Lei, Zhi-Xin; Niu, Gai-Yan; Dai, Jie Proton effects on diazafluorene derivatives with sulfur-rich substituents, a structural, spectroscopic and theoretical study. The journal of physical chemistry. A 112(51) (2008) 13672-13678
Space group: P -1
Cell volume: 1149.1
Cell parameters: 9.127; 11.4047; 11.902; 71.207; 82.276; 79.411;  

COD ID: 1504414
CIF file Formula: - C17 H13 F3 N2 O3 S5 -
Comments: Yu, Lei; Zhu, Qin-Yu; Zhang, Yong; Lei, Zhi-Xin; Niu, Gai-Yan; Dai, Jie Proton effects on diazafluorene derivatives with sulfur-rich substituents, a structural, spectroscopic and theoretical study. The journal of physical chemistry. A 112(51) (2008) 13672-13678
Space group: C 1 2/c 1
Cell volume: 4062.3
Cell parameters: 21.068; 14.014; 14.368; 90; 106.74; 90;  

COD ID: 1504415
CIF file Formula: - C33 H30 Cl2 N4 O9 S8 -
Comments: Yu, Lei; Zhu, Qin-Yu; Zhang, Yong; Lei, Zhi-Xin; Niu, Gai-Yan; Dai, Jie Proton effects on diazafluorene derivatives with sulfur-rich substituents, a structural, spectroscopic and theoretical study. The journal of physical chemistry. A 112(51) (2008) 13672-13678
Space group: P -1
Cell volume: 1984.2
Cell parameters: 12.3485; 13.1326; 15.2098; 69.981; 67.801; 62.584;  

COD ID: 1505059
CIF file Formula: - Cl H4 N O -
Comments: Nelyubina, Yulia V.; Antipin, Mikhail Yu; Lyssenko, Konstantin A. Are halide...halide contacts a feature of rock-salts only? The journal of physical chemistry. A 111(6) (2007) 1091-1095
Space group: P 1 21/n 1
Cell volume: 268.75
Cell parameters: 6.8955; 5.9218; 7.2123; 90; 114.141; 90;  

COD ID: 1505060
CIF file Formula: - C51 H31 Eu F18 O8 P2 -
Comments: Nakamura, Kazuki; Hasegawa, Yasuchika; Kawai, Hideki; Yasuda, Naoki; Kanehisa, Nobuko; Kai, Yasushi; Nagamura, Toshihiko; Yanagida, Shozo; Wada, Yuji Enhanced lasing properties of dissymmetric Eu(III) complex with bidentate phosphine ligands. The journal of physical chemistry. A 111(16) (2007) 3029-3037
Space group: P 1 21/n 1
Cell volume: 5328.81
Cell parameters: 13.3063; 31.7409; 13.5077; 90; 110.924; 90;  

COD ID: 1505063
CIF file Formula: - C8 H18 N4 S2 -
Comments: Munshi, Parthapratim; Cameron, Elinor; Row, Tayur N Guru; Ferrara, Joseph D.; Cameron, T. Stanley Investigation of inter-ion interactions in N,N,N',N'-tetramethylethylenediammonium dithiocyanate via experimental and theoretical charge density studies. The journal of physical chemistry. A 111(32) (2007) 7888-7897
Space group: P -1
Cell volume: 314.412
Cell parameters: 5.8915; 6.8875; 8.2113; 73.895; 79.228; 85.917;  

COD ID: 1505065
CIF file Formula: - C6 H7 N3 O2 -
Comments: Kolev, Tsonko; Koleva, Bojidarka B.; Spiteller, Michael; Mayer-Figge, Heike; Sheldrick, William S. 2-amino-4-nitroaniline, a known compound with unexpected properties. The journal of physical chemistry. A 111(40) (2007) 10084-10089
Space group: P 21 21 21
Cell volume: 669.9
Cell parameters: 3.759; 10.307; 17.29; 90; 90; 90;  

COD ID: 1505093
CIF file Formula: - C48 H52 N4 O16 Re4 -
Comments: Thanasekaran, P.; Wu, Jing-Yun; Manimaran, Bala; Rajendran, T.; Chang, I-Jy; Rajagopal, S.; Lee, Gene-Hsiang; Peng, Shie-Ming; Lu, Kuang-Lieh Aggregate of alkoxy-bridged Re(I)-rectangles as a probe for photoluminescence quenching. The journal of physical chemistry. A 111(43) (2007) 10953-10960
Space group: P 1 21/n 1
Cell volume: 2617.6
Cell parameters: 9.2803; 18.613; 15.189; 90; 93.9; 90;  

COD ID: 1505103
CIF file Formula: - C2 H10 N8 O6 S2 Zn -
Comments: Novaković, Sladjana B; Bogdanović, Goran A; Fraisse, Bernard; Ghermani, Nour Eddine; Bouhmaida, Nouzha; Spasojević-de Biré, Anne Topological features of both electron density and electrostatic potential in the bis(thiosemicarbazide)zinc(II) dinitrate complex. The journal of physical chemistry. A 111(51) (2007) 13492-13505
Space group: C 1 2/c 1
Cell volume: 1150.91
Cell parameters: 10.9541; 7.5673; 14.1753; 90; 101.63; 90;  

COD ID: 1505110
CIF file Formula: - C36 H22 F10 -
Comments: Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki Fluorinated diphenylpolyenes: crystal structures and emission properties. The journal of physical chemistry. A 111(51) (2007) 13441-13451
Space group: P -1
Cell volume: 715.1
Cell parameters: 6.062; 8.22; 14.48; 85.41; 89.54; 83.89;  

COD ID: 1505111
CIF file Formula: - C18 H14 F2 -
Comments: Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki Fluorinated diphenylpolyenes: crystal structures and emission properties. The journal of physical chemistry. A 111(51) (2007) 13441-13451
Space group: P -1
Cell volume: 1370.7
Cell parameters: 9.582; 11.523; 12.89; 85.425; 84.296; 75.81;  

COD ID: 1505112
CIF file Formula: - C18 H12 F4 -
Comments: Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki Fluorinated diphenylpolyenes: crystal structures and emission properties. The journal of physical chemistry. A 111(51) (2007) 13441-13451
Space group: P -1
Cell volume: 353.8
Cell parameters: 6.752; 7.414; 7.515; 85.677; 73.17; 79.341;  

COD ID: 1505113
CIF file Formula: - C18 H10 F6 -
Comments: Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki Fluorinated diphenylpolyenes: crystal structures and emission properties. The journal of physical chemistry. A 111(51) (2007) 13441-13451
Space group: P -1
Cell volume: 355.15
Cell parameters: 6.9822; 7.2167; 7.3338; 88.901; 79.877; 77.54;  

COD ID: 1505114
CIF file Formula: - C18 H6 F10 -
Comments: Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki Fluorinated diphenylpolyenes: crystal structures and emission properties. The journal of physical chemistry. A 111(51) (2007) 13441-13451
Space group: P -1
Cell volume: 384.39
Cell parameters: 5.9392; 8.1021; 8.5594; 80.335; 78.54; 73.542;  

COD ID: 1505115
CIF file Formula: - C18 H11 F5 -
Comments: Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki Fluorinated diphenylpolyenes: crystal structures and emission properties. The journal of physical chemistry. A 111(51) (2007) 13441-13451
Space group: P -1
Cell volume: 714.2
Cell parameters: 6.0911; 8.179; 14.72; 78.667; 87.639; 83.47;  

COD ID: 1505688
CIF file Formula: - C91 H130 Cl2 N6 O6 Zn2 -
Comments: Görner, Helmut; Khanra, Sumit; Weyhermüller, Thomas; Chaudhuri, Phalguni Photoinduced intramolecular proton transfer of phenol-containing ligands and their zinc complexes. The journal of physical chemistry. A 110(8) (2006) 2587-2594
Space group: P 1 21/c 1
Cell volume: 9138.9
Cell parameters: 17.4953; 17.5283; 30.01; 90; 96.766; 90;  

COD ID: 1505698
CIF file Formula: - C69 H78 B2 Cl2 F4 N10 O10 Zn -
Comments: Harriman, Anthony; Rostron, James P.; Cesario, Michèle; Ulrich, Gilles; Ziessel, Raymond Electron transfer in self-assembled orthogonal structures. The journal of physical chemistry. A 110(26) (2006) 7994-8002
Space group: P -1
Cell volume: 3458
Cell parameters: 9.376; 18.932; 20.837; 96.88; 101.14; 104.49;  

COD ID: 1505723
CIF file Formula: - C4 H3 Cl O4 -
Comments: Wong, Alan; Pike, Kevin J.; Jenkins, Rob; Clarkson, Guy J.; Anupõld, Tiit; Howes, Andrew P.; Crout, David H. G.; Samoson, Ago; Dupree, Ray; Smith, Mark E. Experimental and theoretical 17O NMR study of the influence of hydrogen-bonding on C=O and O-H oxygens in carboxylic solids. The journal of physical chemistry. A 110(5) (2006) 1824-1835
Space group: P 1 21/c 1
Cell volume: 602.5
Cell parameters: 7.558; 4.9822; 16.015; 90; 92.395; 90;  

COD ID: 1505724
CIF file Formula: - C25 H38 N5 S6 Yb -
Comments: Liu, G. K.; Jensen, M. P.; Almond, P. M. Systematic behavior of charge-transfer transitions and energy level variation in soft donor complexes of the trivalent lanthanides. The journal of physical chemistry. A 110(6) (2006) 2081-2088
Space group: P 1 21/c 1
Cell volume: 3134.6
Cell parameters: 17.4135; 10.5109; 17.2309; 90; 96.324; 90;  

COD ID: 1505726
CIF file Formula: - C24 H16 -
Comments: Santos, Rui C.; Bernardes, Carlos E. S.; Diogo, Hermínio P; Piedade, M Fátima M; Canongia Lopes, José N; Minas da Piedade, Manuel E. Energetics of the thermal dimerization of acenaphthylene to heptacyclene. The journal of physical chemistry. A 110(6) (2006) 2299-2307
Space group: P 1 21/n 1
Cell volume: 769.03
Cell parameters: 7.827; 4.8647; 20.2212; 90; 92.791; 90;  

COD ID: 1505728
CIF file Formula: - C16 H16 Co2 N8 O4 S4 -
Comments: Shi, Jing-Min; Sun, You-Min; Zhang, Xia; Yi, Long; Cheng, Peng; Liu, Lian-Dong Magnetic study on a two-dimensional coordination polymer with mixed bridging ligands. The journal of physical chemistry. A 110(24) (2006) 7677-7681
Space group: P 1 21/c 1
Cell volume: 566.6
Cell parameters: 5.7128; 14.346; 6.9722; 90; 97.468; 90;  

COD ID: 1505729
CIF file Formula: - C15 H9 F3 -
Comments: Wang, Xianlong; Mallory, Frank B.; Mallory, Clelia W.; Beckmann, Peter A.; Rheingold, Arnold L.; Francl, Michelle M. CF3 rotation in 3-(trifluoromethyl)phenanthrene. X-ray diffraction and ab initio electronic structure calculations. The journal of physical chemistry. A 110(11) (2006) 3954-3960
Space group: P 1 21/c 1
Cell volume: 1113.85
Cell parameters: 11.1557; 12.5428; 8.0282; 90; 97.45; 90;  

COD ID: 1505734
CIF file Formula: - C12 H12 Cr -
Comments: Lyssenko, Konstantin A.; Korlyukov, Alexander A.; Golovanov, Denis G.; Ketkov, Sergey Yu; Antipin, Mikhail Yu Estimation of the barrier to rotation of benzene in the (eta 6-C6H6)2Cr crystal via topological analysis of the electron density distribution function. The journal of physical chemistry. A 110(20) (2006) 6545-6551
Space group: P a -3
Cell volume: 876.85
Cell parameters: 9.5714; 9.5714; 9.5714; 90; 90; 90;  

COD ID: 1505735
CIF file Formula: - C34 H24 N2 O4 S6 -
Comments: Jousselme, Bruno; Blanchard, Philippe; Allain, Magali; Levillain, Eric; Dias, Marylène; Roncali, Jean Structural control of the electronic properties of photodynamic azobenzene-derivatized pi-conjugated oligothiophenes. The journal of physical chemistry. A 110(10) (2006) 3488-3494
Space group: C 1 2/c 1
Cell volume: 12767
Cell parameters: 33.46; 8.032; 48.84; 90; 103.43; 90;  

COD ID: 1505746
CIF file Formula: - C39.5 H25.5 Mg N9.5 O -
Comments: Wong, Alan; Ida, Ramsey; Mo, Xin; Gan, Zhehong; Poh, Jennifer; Wu, Gang Solid-state 25Mg NMR spectroscopic and computational studies of organic compounds. square-pyramidal magnesium(II) ions in aqua(magnesium) phthalocyanine and chlorophyll a. The journal of physical chemistry. A 110(33) (2006) 10084-10090
Space group: P -1
Cell volume: 1561.5
Cell parameters: 8.823; 13.007; 14.424; 81.912; 80.385; 74.07;  

COD ID: 1505760
CIF file Formula: - C19 H17 N O3 -
Comments: Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki Fluorescence spectroscopic properties and crystal structure of a series of donor-acceptor diphenylpolyenes. The journal of physical chemistry. A 110(50) (2006) 13379-13387
Space group: P -1
Cell volume: 1558.8
Cell parameters: 6.8991; 7.2227; 31.435; 93.322; 93.237; 93.007;  

COD ID: 1505761
CIF file Formula: - C22 H23 N O3 -
Comments: Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki Fluorescence spectroscopic properties and crystal structure of a series of donor-acceptor diphenylpolyenes. The journal of physical chemistry. A 110(50) (2006) 13379-13387
Space group: P -1
Cell volume: 912.51
Cell parameters: 8.0445; 8.5236; 14.1707; 74.95; 82.264; 77.374;  

COD ID: 1505762
CIF file Formula: - C21 H21 N O3 -
Comments: Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki Fluorescence spectroscopic properties and crystal structure of a series of donor-acceptor diphenylpolyenes. The journal of physical chemistry. A 110(50) (2006) 13379-13387
Space group: P 1 21 1
Cell volume: 1757.2
Cell parameters: 14.193; 7.299; 17.052; 90; 95.895; 90;  

COD ID: 1506369
CIF file Formula: - C64 H80 N8 Ni O8 -
Comments: Gunaratne, Tissa C.; Gusev, Alexey V.; Peng, Xinzhan; Rosa, Angela; Ricciardi, Giampaolo; Baerends, Evert Jan; Rizzoli, Corrado; Kenney, Malcolm E.; Rodgers, Michael A. J. Photophysics of octabutoxy phthalocyaninato-Ni(II) in toluene: ultrafast experiments and DFT/TDDFT studies. The journal of physical chemistry. A 109(10) (2005) 2078-2089
Space group: P -1
Cell volume: 3069.2
Cell parameters: 14.107; 14.121; 16.871; 86.52; 72.52; 73.3;  

COD ID: 1506371
CIF file Formula: - C44 H64 N4 O4 P2 Pt -
Comments: Cooper, Thomas M.; Hall, Benjamin C.; McLean, Daniel G.; Rogers, Joy E.; Burke, Aaron R.; Turnbull, Kenneth; Weisner, Andrew; Fratini, Albert; Liu, Yao; Schanze, Kirk S. Structure-optical property relationships in organometallic sydnones. The journal of physical chemistry. A 109(6) (2005) 999-1007
Space group: P -1
Cell volume: 1128.32
Cell parameters: 10.9367; 11.2973; 11.4492; 110.738; 109.796; 104.578;  

COD ID: 1506372
CIF file Formula: - C7 H14 N4 O3 -
Comments: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid. The journal of physical chemistry. A 109(9) (2005) 1911-1919
Space group: P 1 21/n 1
Cell volume: 888
Cell parameters: 6.744; 6.79; 19.472; 90; 95.159; 90;  

COD ID: 1506373
CIF file Formula: - C7 H14 N4 O3 -
Comments: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid. The journal of physical chemistry. A 109(9) (2005) 1911-1919
Space group: P 1 21/n 1
Cell volume: 890
Cell parameters: 6.7679; 6.779; 19.487; 90; 95.446; 90;  

COD ID: 1506374
CIF file Formula: - C7 H14 N4 O3 -
Comments: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid. The journal of physical chemistry. A 109(9) (2005) 1911-1919
Space group: P 1 21/n 1
Cell volume: 892
Cell parameters: 6.774; 6.803; 19.441; 90; 95.329; 90;  

COD ID: 1506375
CIF file Formula: - C7 H14 N4 O3 -
Comments: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid. The journal of physical chemistry. A 109(9) (2005) 1911-1919
Space group: P 1 21/n 1
Cell volume: 897.9
Cell parameters: 6.787; 6.802; 19.532; 90; 95.266; 90;  

COD ID: 1506376
CIF file Formula: - C7 H14 N4 O3 -
Comments: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid. The journal of physical chemistry. A 109(9) (2005) 1911-1919
Space group: P 1 21/n 1
Cell volume: 907.8
Cell parameters: 6.831; 6.838; 19.525; 90; 95.482; 90;  

COD ID: 1506377
CIF file Formula: - C7 H14 N4 O3 -
Comments: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid. The journal of physical chemistry. A 109(9) (2005) 1911-1919
Space group: P 1 21/n 1
Cell volume: 899.28
Cell parameters: 6.7989; 6.8226; 19.4639; 90; 95.102; 90;  

COD ID: 1506378
CIF file Formula: - C7 H14 N4 O3 -
Comments: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid. The journal of physical chemistry. A 109(9) (2005) 1911-1919
Space group: P 1 21/n 1
Cell volume: 907.2
Cell parameters: 6.8272; 6.8456; 19.484; 90; 94.983; 90;  

COD ID: 1506379
CIF file Formula: - C7 H14 N4 O3 -
Comments: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid. The journal of physical chemistry. A 109(9) (2005) 1911-1919
Space group: P 1 21/n 1
Cell volume: 875.347
Cell parameters: 6.726; 6.732; 19.418; 90; 95.391; 90;  

COD ID: 1506380
CIF file Formula: - C7 H5 I O2 -
Comments: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. On the solid state structure of 4-iodobenzoic acid. The journal of physical chemistry. A 109(11) (2005) 2586-2593
Space group: P 1 21/n 1
Cell volume: 728.3
Cell parameters: 4.0567; 5.9409; 30.223; 90; 91.019; 90;  

COD ID: 1506381
CIF file Formula: - C7 H5 I O2 -
Comments: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. On the solid state structure of 4-iodobenzoic acid. The journal of physical chemistry. A 109(11) (2005) 2586-2593
Space group: P 1 21/n 1
Cell volume: 731.9
Cell parameters: 4.0688; 5.9466; 30.253; 90; 90.982; 90;  

COD ID: 1506382
CIF file Formula: - C7 H5 I O2 -
Comments: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. On the solid state structure of 4-iodobenzoic acid. The journal of physical chemistry. A 109(11) (2005) 2586-2593
Space group: P 1 21/n 1
Cell volume: 736.5
Cell parameters: 4.0778; 5.9724; 30.243; 90; 90.893; 90;  

COD ID: 1506383
CIF file Formula: - C7 H5 I O2 -
Comments: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. On the solid state structure of 4-iodobenzoic acid. The journal of physical chemistry. A 109(11) (2005) 2586-2593
Space group: P 1 21/n 1
Cell volume: 737.9
Cell parameters: 4.096; 5.9745; 30.157; 90; 90.852; 90;  

COD ID: 1506384
CIF file Formula: - C7 H5 I O2 -
Comments: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. On the solid state structure of 4-iodobenzoic acid. The journal of physical chemistry. A 109(11) (2005) 2586-2593
Space group: P 1 21/n 1
Cell volume: 742.4
Cell parameters: 4.1049; 5.9933; 30.179; 90; 90.878; 90;  

COD ID: 1506385
CIF file Formula: - C7 H5 I O2 -
Comments: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. On the solid state structure of 4-iodobenzoic acid. The journal of physical chemistry. A 109(11) (2005) 2586-2593
Space group: P 1 21/n 1
Cell volume: 742.4
Cell parameters: 4.1049; 5.9933; 30.179; 90; 90.878; 90;  

COD ID: 1506386
CIF file Formula: - C7 H5 I O2 -
Comments: Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. On the solid state structure of 4-iodobenzoic acid. The journal of physical chemistry. A 109(11) (2005) 2586-2593
Space group: P 1 21/n 1
Cell volume: 742.4
Cell parameters: 4.1049; 5.9933; 30.179; 90; 90.878; 90;  

COD ID: 1506397
CIF file Formula: - C12 H10 Cl N3 O4 -
Comments: Naumov, Pance; Sakurai, Kenji; Ishikawa, Tadahiko; Takahashi, Junichi; Koshihara, Shin-ya; Ohashi, Yuji Intramolecular nitro-assisted proton transfer in photoirradiated 2-(2',4'-dinitrobenzyl)pyridine: polarized optical spectroscopic study and electronic structure calculations. The journal of physical chemistry. A 109(32) (2005) 7264-7275
Space group: P 1 21/c 1
Cell volume: 1311.71
Cell parameters: 9.9583; 5.7946; 23.2137; 90; 101.697; 90;  

COD ID: 1506398
CIF file Formula: - C9 H13 Cl4 Nb O -
Comments: Lo, Andy Y. H.; Bitterwolf, Thomas E.; Macdonald, Charles L. B.; Schurko, Robert W. Solid-state 93Nb and 13C NMR investigations of half-sandwich niobium(I) and niobium(V) cyclopentadienyl complexes. The journal of physical chemistry. A 109(32) (2005) 7073-7087
Space group: P -1
Cell volume: 612.86
Cell parameters: 7.0665; 7.1523; 13.3112; 76.813; 86.607; 69.37;  

COD ID: 1506399
CIF file Formula: - C7 H5 B F3 N -
Comments: Phillips, J. A.; Giesen, D. J.; Wells, N. P.; Halfen, J. A.; Knutson, C. C.; Wrass, J. P. Condensed-phase effects on the structural properties of C6H5CN-BF3 and (CH3)3CCN-BF3: IR spectra, crystallography, and computations. The journal of physical chemistry. A 109(36) (2005) 8199-8208
Space group: P n m a
Cell volume: 733.4
Cell parameters: 17.404; 8.678; 4.856; 90; 90; 90;  

COD ID: 1506405
CIF file Formula: - C49 H39 B Cu F4 N3 P2 -
Comments: Waterland, Mark R.; Howell, Sarah L.; Gordon, Keith C.; Burrell, Anthony K. Structural changes upon photoexcitation into the metal-to-ligand charge-transfer state of [Cu(pqx)(PPh3)2]+ probed by resonance Raman spectroscopy and density functional theory. The journal of physical chemistry. A 109(39) (2005) 8826-8833
Space group: P -1
Cell volume: 2115.9
Cell parameters: 10.764; 12.387; 16.56; 87.73; 76.22; 80.64;  

COD ID: 1506409
CIF file Formula: - C10 H10 N4 -
Comments: Otsuki, Joe; Suwa, Kazuya; Narutaki, Koichi; Sinha, Chittaranjan; Yoshikawa, Isao; Araki, Koji Photochromism of 2-(phenylazo)imidazoles. The journal of physical chemistry. A 109(35) (2005) 8064-8069
Space group: P 1 21/c 1
Cell volume: 905.7
Cell parameters: 6.67; 11.506; 12.975; 90; 114.56; 90;  

COD ID: 1506412
CIF file Formula: - C37 H32 -
Comments: Barr, James W.; Bell, Thomas W.; Catalano, Vincent J.; Cline, Joseph I.; Phillips, Daniel J.; Procupez, Rolando Syntheses, structures, and photoisomerization of (E)- and (Z)-2-tert-butyl-9-(2,2,2-triphenylethylidene)fluorene. The journal of physical chemistry. A 109(51) (2005) 11650-11654
Space group: P -1
Cell volume: 2747.8
Cell parameters: 11.272; 14.504; 17.102; 84.537; 86.253; 81.33;  

COD ID: 1506413
CIF file Formula: - C37 H32 -
Comments: Barr, James W.; Bell, Thomas W.; Catalano, Vincent J.; Cline, Joseph I.; Phillips, Daniel J.; Procupez, Rolando Syntheses, structures, and photoisomerization of (E)- and (Z)-2-tert-butyl-9-(2,2,2-triphenylethylidene)fluorene. The journal of physical chemistry. A 109(51) (2005) 11650-11654
Space group: P 1 21 1
Cell volume: 2819.8
Cell parameters: 12.221; 17.921; 13.524; 90; 107.82; 90;  

COD ID: 1506414
CIF file Formula: - C12 H7 Br N2 O2 -
Comments: Kaletas, Basak Kükrer; Joshi, Hem C.; van der Zwan, Gert; Fanti, Marianna; Zerbetto, Francesco; Goubitz, Kees; De Cola, Luisa; König, Burkhard; Williams, René M Asymmetric indolylmaleimide derivatives and their complexation with zinc(II)-cyclen. The journal of physical chemistry. A 109(42) (2005) 9443-9455
Space group: P 21 21 21
Cell volume: 1040.6
Cell parameters: 7.483; 7.636; 18.212; 90; 90; 90;  

COD ID: 1506415
CIF file Formula: - C36 H51 N7 -
Comments: Moore, Evan G.; Bernhardt, Paul V.; Fürstenberg, Alexandre; Riley, Mark J.; Vauthey, Eric Intra- vs intermolecular photoinduced electron transfer reactions of a macrocyclic donor-acceptor dyad. The journal of physical chemistry. A 109(51) (2005) 11715-11723
Space group: P 1 21/a 1
Cell volume: 3289.8
Cell parameters: 9.2709; 32.431; 11.698; 90; 110.714; 90;  

COD ID: 1507136
CIF file Formula: - C19 H23 N O2 -
Comments: Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; Radia, Jignesh; Zeidler, Anita Molecular origins of optoelectronic properties in coumarin dyes: toward designer solar cell and laser applications. The journal of physical chemistry. A 116(1) (2012) 727-737
Space group: P 1 21/c 1
Cell volume: 3108
Cell parameters: 22.261; 7.709; 20.227; 90; 116.454; 90;  

COD ID: 1507137
CIF file Formula: - C16 H17 N O4 S -
Comments: Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; Radia, Jignesh; Zeidler, Anita Molecular origins of optoelectronic properties in coumarin dyes: toward designer solar cell and laser applications. The journal of physical chemistry. A 116(1) (2012) 727-737
Space group: P 1 21/c 1
Cell volume: 2939.8
Cell parameters: 11.466; 15.725; 18.776; 90; 119.73; 90;  

COD ID: 1507138
CIF file Formula: - C20 H18 N2 O2 -
Comments: Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; Radia, Jignesh; Zeidler, Anita Molecular origins of optoelectronic properties in coumarin dyes: toward designer solar cell and laser applications. The journal of physical chemistry. A 116(1) (2012) 727-737
Space group: P 1 21/c 1
Cell volume: 1521.1
Cell parameters: 11.4302; 13.0417; 10.2164; 90; 92.823; 90;  

COD ID: 1507139
CIF file Formula: - C22 H18 N2 O3 -
Comments: Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; Radia, Jignesh; Zeidler, Anita Molecular origins of optoelectronic properties in coumarin dyes: toward designer solar cell and laser applications. The journal of physical chemistry. A 116(1) (2012) 727-737
Space group: P 1 21/c 1
Cell volume: 1663.47
Cell parameters: 13.1252; 7.3464; 17.3911; 90; 97.2558; 90;  

COD ID: 1507140
CIF file Formula: - C12 O12 Ru3 -
Comments: Farrugia, Louis J.; Senn, Hans Martin On the unusual weak intramolecular C...C interactions in Ru3(CO)12: a case of bond path artifacts introduced by the multipole model? The journal of physical chemistry. A 116(1) (2012) 738-746
Space group: P 1 21/n 1
Cell volume: 1655.72
Cell parameters: 7.9847; 14.6576; 14.3889; 90; 100.521; 90;  

COD ID: 1508254
CIF file Formula: - C34 H47 N4 O Si1.5 -
Comments: Yang, Yang; Kennedy, Vance O.; Updegraph, 3rd, James B; Samas, Brian; Macikenas, Dainius; Chaloux, Brian; Miller, Jacob A.; Van Goethem, Erika M.; Kenney, Malcolm E. Long Directional Interactions (LDIs) in Oligomeric Cofacial Silicon Phthalocyanines and Other Oligomeric and Polymeric Cofacial Phthalocyanines. The journal of physical chemistry. A 116(34) (2012) 8718-8730
Space group: P -1
Cell volume: 1559.87
Cell parameters: 9.8347; 12.3153; 13.6788; 94.438; 108.137; 94.692;  

COD ID: 1508255
CIF file Formula: - C100 H110 N16 O3 Si4 -
Comments: Yang, Yang; Kennedy, Vance O.; Updegraph, 3rd, James B; Samas, Brian; Macikenas, Dainius; Chaloux, Brian; Miller, Jacob A.; Van Goethem, Erika M.; Kenney, Malcolm E. Long Directional Interactions (LDIs) in Oligomeric Cofacial Silicon Phthalocyanines and Other Oligomeric and Polymeric Cofacial Phthalocyanines. The journal of physical chemistry. A 116(34) (2012) 8718-8730
Space group: P -1
Cell volume: 4597.8
Cell parameters: 12.9596; 17.7729; 21.9722; 78.856; 74.009; 72.145;  

COD ID: 1508256
CIF file Formula: - C132 H126 N24 O4 Si5 -
Comments: Yang, Yang; Kennedy, Vance O.; Updegraph, 3rd, James B; Samas, Brian; Macikenas, Dainius; Chaloux, Brian; Miller, Jacob A.; Van Goethem, Erika M.; Kenney, Malcolm E. Long Directional Interactions (LDIs) in Oligomeric Cofacial Silicon Phthalocyanines and Other Oligomeric and Polymeric Cofacial Phthalocyanines. The journal of physical chemistry. A 116(34) (2012) 8718-8730
Space group: P -1
Cell volume: 5778
Cell parameters: 14.3609; 19.9352; 21.5817; 87.529; 74.499; 76.1;  

COD ID: 1508257
CIF file Formula: - C108 H36 O110 Zn22 -
Comments: Larsen, Randy W.; Wojtas, Lukasz Photophysical studies of Ru(II)tris(2,2'-bipyridine) confined within a Zn(II)-trimesic acid polyhedral metal-organic framework. The journal of physical chemistry. A 116(30) (2012) 7830-7835
Space group: P m -3 m
Cell volume: 8305
Cell parameters: 20.251; 20.251; 20.251; 90; 90; 90;  

COD ID: 1508258
CIF file Formula: - C14 H14 O6 -
Comments: Sigalov, Mark V.; Doronina, Evgeniya P.; Sidorkin, Valery F. C(Ar)-h···o hydrogen bonds in substituted isobenzofuranone derivatives: geometric, topological, and NMR characterization. The journal of physical chemistry. A 116(29) (2012) 7718-7725
Space group: C m c a
Cell volume: 2700.3
Cell parameters: 6.749; 26.529; 15.082; 90; 90; 90;  

COD ID: 1508259
CIF file Formula: - C12 H8 Cl2 O4 -
Comments: Sigalov, Mark V.; Doronina, Evgeniya P.; Sidorkin, Valery F. C(Ar)-h···o hydrogen bonds in substituted isobenzofuranone derivatives: geometric, topological, and NMR characterization. The journal of physical chemistry. A 116(29) (2012) 7718-7725
Space group: C 1 2/c 1
Cell volume: 2386.3
Cell parameters: 20.363; 9.604; 13.438; 90; 114.767; 90;  

COD ID: 1508262
CIF file Formula: - C37 H32 B F4 N2 O1.5 -
Comments: Fortage, Jérôme; Tuyèras, Fabien; Peltier, Cyril; Dupeyre, Grégory; Calboréan, Adrian; Bedioui, Fethi; Ochsenbein, Philippe; Puntoriero, Fausto; Campagna, Sebastiano; Ciofini, Ilaria; Lainé, Philippe P Tictoid expanded pyridiniums: assessing structural, electrochemical, electronic, and photophysical features. The journal of physical chemistry. A 116(30) (2012) 7880-7891
Space group: P 1 21/n 1
Cell volume: 6330
Cell parameters: 14.651; 15.895; 27.762; 90; 101.73; 90;  

COD ID: 1508263
CIF file Formula: - C38 H30 F12 N2 P2 -
Comments: Fortage, Jérôme; Tuyèras, Fabien; Peltier, Cyril; Dupeyre, Grégory; Calboréan, Adrian; Bedioui, Fethi; Ochsenbein, Philippe; Puntoriero, Fausto; Campagna, Sebastiano; Ciofini, Ilaria; Lainé, Philippe P Tictoid expanded pyridiniums: assessing structural, electrochemical, electronic, and photophysical features. The journal of physical chemistry. A 116(30) (2012) 7880-7891
Space group: P -1
Cell volume: 1912.8
Cell parameters: 7.925; 16.055; 17.098; 114.32; 100.04; 96.16;  

COD ID: 1508540
CIF file Formula: - C21 H26 F3 N O -
Comments: Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M. Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols. The journal of physical chemistry. A 116(50) (2012) 12249-12259
Space group: P c c n
Cell volume: 7824.6
Cell parameters: 14.6043; 22.5308; 23.7796; 90; 90; 90;  

COD ID: 1508541
CIF file Formula: - C21 H29 N O -
Comments: Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M. Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols. The journal of physical chemistry. A 116(50) (2012) 12249-12259
Space group: P 1 21/a 1
Cell volume: 1834.4
Cell parameters: 10.0062; 11.1917; 16.797; 90; 102.784; 90;  

COD ID: 1508542
CIF file Formula: - C20 H24 F3 N O -
Comments: Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M. Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols. The journal of physical chemistry. A 116(50) (2012) 12249-12259
Space group: P -1
Cell volume: 1832.8
Cell parameters: 10.9713; 12.6281; 14.4453; 89.791; 97.735; 112.271;  

COD ID: 1508543
CIF file Formula: - C20 H27 N O -
Comments: Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M. Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols. The journal of physical chemistry. A 116(50) (2012) 12249-12259
Space group: P b c m
Cell volume: 1781
Cell parameters: 9.625; 26.794; 6.906; 90; 90; 90;  

COD ID: 1508544
CIF file Formula: - C21 H32 N2 O -
Comments: Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M. Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols. The journal of physical chemistry. A 116(50) (2012) 12249-12259
Space group: C 1 2/m 1
Cell volume: 1868.6
Cell parameters: 18.8396; 6.9526; 14.9354; 90; 107.219; 90;  

COD ID: 1508545
CIF file Formula: - C19 H24 N2 O3 -
Comments: Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M. Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols. The journal of physical chemistry. A 116(50) (2012) 12249-12259
Space group: P -1
Cell volume: 877.9
Cell parameters: 6.043; 10.138; 15.059; 79.706; 81.949; 76.489;  

COD ID: 1508821
CIF file Formula: - C26 H20 -
Comments: Sonoda, Yoriko; Shimoi, Yukihiro; Goto, Midori; Tohnai, Norimitsu; Kanesato, Masatoshi Fluorescence Properties of (E,E,E)-1,6-Di(n-naphthyl)-1,3,5-hexatriene (n = 1, 2): Effects of Internal Rotation. The journal of physical chemistry. A 117(3) (2013) 566-578
Space group: P 1
Cell volume: 897.4
Cell parameters: 6.95; 7.4; 17.571; 92.119; 96.424; 90.191;  

COD ID: 1508822
CIF file Formula: - C26 H20 -
Comments: Sonoda, Yoriko; Shimoi, Yukihiro; Goto, Midori; Tohnai, Norimitsu; Kanesato, Masatoshi Fluorescence Properties of (E,E,E)-1,6-Di(n-naphthyl)-1,3,5-hexatriene (n = 1, 2): Effects of Internal Rotation. The journal of physical chemistry. A 117(3) (2013) 566-578
Space group: P 1 21 1
Cell volume: 879.7
Cell parameters: 6.556; 7.272; 18.452; 90; 90.519; 90;  

COD ID: 1508825
CIF file Formula: - C17 H11 B Br F2 N O -
Comments: Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study. The journal of physical chemistry. A 117(1) (2013) 252-256
Space group: P 1 21/n 1
Cell volume: 1440.27
Cell parameters: 8.2591; 12.7538; 14.1802; 90; 105.367; 90;  

COD ID: 1508826
CIF file Formula: - C18 H14 B F2 N O2 -
Comments: Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study. The journal of physical chemistry. A 117(1) (2013) 252-256
Space group: P 1 21 1
Cell volume: 1459.74
Cell parameters: 8.3324; 12.3542; 14.6062; 90; 103.868; 90;  

COD ID: 1508827
CIF file Formula: - C18 H14 B F2 N O -
Comments: Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study. The journal of physical chemistry. A 117(1) (2013) 252-256
Space group: P 1 21/n 1
Cell volume: 1413.61
Cell parameters: 8.2951; 12.8843; 13.5914; 90; 103.305; 90;  

COD ID: 1508828
CIF file Formula: - C18 H11 B F5 N O -
Comments: Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study. The journal of physical chemistry. A 117(1) (2013) 252-256
Space group: P -1
Cell volume: 762.54
Cell parameters: 7.7839; 8.172; 12.735; 77.081; 80.031; 76.88;  

COD ID: 1508829
CIF file Formula: - C18 H14 B F2 N O -
Comments: Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study. The journal of physical chemistry. A 117(1) (2013) 252-256
Space group: P 1 21/c 1
Cell volume: 1417.92
Cell parameters: 7.1119; 14.2344; 14.2595; 90; 100.811; 90;  

COD ID: 1508830
CIF file Formula: - C17 H12 B F2 N O -
Comments: Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study. The journal of physical chemistry. A 117(1) (2013) 252-256
Space group: P 1 21/n 1
Cell volume: 1308.26
Cell parameters: 7.67122; 11.9542; 14.336; 90; 95.657; 90;  

COD ID: 1508831
CIF file Formula: - C14 H9 N O3 -
Comments: Fourati, M. Amine; Skene, W. G.; Bazuin, C Géraldine; Prud'homme, Robert E. Photophysical and Electrochemical Investigations of the Fluorescent Probe, 4,4'-Bis(2-benzoxazolyl)stilbene. The journal of physical chemistry. A 117(5) (2013) 836-844
Space group: P -1
Cell volume: 783.15
Cell parameters: 4.7147; 9.9033; 17.3871; 101.436; 95.574; 97.222;  

COD ID: 1508922
CIF file Formula: - C74 H72 Cl N O2 P4 W -
Comments: Moravec, Davis B.; Hopkins, Michael D. FRET Sensitization of Tungsten-Alkylidyne Complexes by Zinc Porphyrins in Self-Assembled Dyads. The journal of physical chemistry. A 117(8) (2013) 1744-1755
Space group: P -1
Cell volume: 3063
Cell parameters: 9.887; 12.071; 26.395; 90.302; 92.637; 103.19;  

COD ID: 1511823
CIF file Formula: - C12 H20 Cd N6 O6 -
Comments: Colaneri, Michael J.; Vitali, Jacqueline; Kirschbaum, Kristin Electron Paramagnetic Resonance Spectroscopic Study of Copper Hopping in Doped Bis(l-histidinato)cadmium Dihydrate. The journal of physical chemistry. A 117(16) (2013) 3414-3427
Space group: P 43 21 2
Cell volume: 1658.23
Cell parameters: 7.3625; 7.3625; 30.591; 90; 90; 90;  

COD ID: 1511824
CIF file Formula: - C12 H20 Cd N6 O6 -
Comments: Colaneri, Michael J.; Vitali, Jacqueline; Kirschbaum, Kristin Electron Paramagnetic Resonance Spectroscopic Study of Copper Hopping in Doped Bis(l-histidinato)cadmium Dihydrate. The journal of physical chemistry. A 117(16) (2013) 3414-3427
Space group: P 43 21 2
Cell volume: 1646
Cell parameters: 7.3515; 7.3515; 30.456; 90; 90; 90;  

COD ID: 1511978
CIF file Formula: - C11 H15 N O2 -
Comments: Jana, Sankar; Dalapati, Sasanka; Guchhait, Nikhil Excited State Intramolecular Charge Transfer Suppressed Proton Transfer Process in 4-(Diethylamino)-2-hydroxybenzaldehyde. The journal of physical chemistry. A 117(21) (2013) 4367-4376
Space group: P -1
Cell volume: 518.16
Cell parameters: 7.1242; 8.2157; 9.3814; 94.357; 107.054; 96.473;  

COD ID: 1511982
CIF file Formula: - C48 H43 Cl O8 P2 Pd -
Comments: Barquera-Lozada, José Enrique; Obenhuber, Andreas; Hauf, Christoph; Scherer, Wolfgang On the chemical shifts of agostic protons. The journal of physical chemistry. A 117(20) (2013) 4304-4315
Space group: P 1 21/n 1
Cell volume: 4319.4
Cell parameters: 12.6057; 13.8157; 25.128; 90; 99.242; 90;  

COD ID: 1512016
CIF file Formula: - C36 H30 Fe I2 N6 O3 -
Comments: Qiu, Yanxuan; Yang, Meng; Chen, Wenbin; Su, Yuzhi; Ouyang, Zhenjie; Yan, Hua; Gao, Feixian; Dong, Wen Crystal structures, UV spectra of solid iodide anionic water clusters I(-)(H2O)(1-4), and electrochemical reaction of I(-)(H2O)(1-4) →I· + e(-)(H2O)(1-4). The journal of physical chemistry. A 117(19) (2013) 4051-4056
Space group: P 1 21/c 1
Cell volume: 3374.4
Cell parameters: 20.2533; 16.2649; 10.5531; 90; 103.911; 90;  

COD ID: 1512017
CIF file Formula: - C72 H66 I4 N12 O9 Zn2 -
Comments: Qiu, Yanxuan; Yang, Meng; Chen, Wenbin; Su, Yuzhi; Ouyang, Zhenjie; Yan, Hua; Gao, Feixian; Dong, Wen Crystal structures, UV spectra of solid iodide anionic water clusters I(-)(H2O)(1-4), and electrochemical reaction of I(-)(H2O)(1-4) →I· + e(-)(H2O)(1-4). The journal of physical chemistry. A 117(19) (2013) 4051-4056
Space group: C 1 2/c 1
Cell volume: 7636
Cell parameters: 19.3322; 15.7956; 25.3442; 90; 99.368; 90;  

COD ID: 1512138
CIF file Formula: - C30 H18 Br4 F12 N6 P2 Ru -
Comments: Vallett, Paul J.; Damrauer, Niels H. Experimental and computational exploration of ground and excited state properties of highly strained ruthenium terpyridine complexes. The journal of physical chemistry. A 117(30) (2013) 6489-6507
Space group: C 1 c 1
Cell volume: 8372
Cell parameters: 20.5937; 18.9018; 22.083; 90; 103.108; 90;  

COD ID: 1513214
CIF file Formula: - C20 H26 B10 Cu2 N4 -
Comments: Vologzhanina, Anna V.; Korlyukov, Alexander A.; Avdeeva, Varvara V.; Polyakova, Irina N.; Malinina, Elena A.; Kuznetsov, Nikolai T. Theoretical QTAIM, ELI-D, and Hirshfeld Surface Analysis of the Cu-(H)B Interaction in [Cu2(bipy)2B10H10]. The journal of physical chemistry. A 117(49) (2013) 13138-13150
Space group: C 1 c 1
Cell volume: 2410.2
Cell parameters: 15.5479; 10.6631; 14.845; 90; 101.674; 90;  

COD ID: 1513215
CIF file Formula: - C34 H26 F12 N6 P2 Ru -
Comments: Albani, Bryan A.; Durr, Christopher B.; Turro, Claudia Selective Photoinduced Ligand Exchange in a New Tris-Heteroleptic Ru(II) Complex. The journal of physical chemistry. A 117(50) (2013) 13885-13892
Space group: P -1
Cell volume: 1753.65
Cell parameters: 10.2377; 11.7776; 15.0852; 98.004; 99.653; 97.468;  

COD ID: 1513216
CIF file Formula: - C41.55 H38.36 F12 N6 O P2 Ru -
Comments: Albani, Bryan A.; Durr, Christopher B.; Turro, Claudia Selective Photoinduced Ligand Exchange in a New Tris-Heteroleptic Ru(II) Complex. The journal of physical chemistry. A 117(50) (2013) 13885-13892
Space group: P -1
Cell volume: 2142.96
Cell parameters: 9.9878; 11.866; 18.5529; 98.583; 92.11; 99.059;  

COD ID: 1513217
CIF file Formula: - C15 H14 Br F3 O3 S2 -
Comments: Ahmed, Maqsood; Yar, Muhammad; Nassour, Ayoub; Guillot, Benoit; Lecomte, Claude; Jelsch, Christian Experimental and theoretical charge density analysis of a bromoethyl sulfonium salt. The journal of physical chemistry. A 117(51) (2013) 14267-14275
Space group: P 1 21/n 1
Cell volume: 1682.46
Cell parameters: 11.7897; 10.584; 13.6153; 90; 97.989; 90;  

COD ID: 1513341
CIF file Formula: - C18 H43 Cl2 Ir P2 -
Comments: Garbacz, Piotr; Terskikh, Victor V.; Ferguson, Michael J.; Bernard, Guy M.; Kędziorek, Mariusz; Wasylishen, Roderick E. Experimental Characterization of the Hydride (1)H Shielding Tensors for HIrX2(PR3)2 and HRhCl2(PR3)2: Extremely Shielded Hydride Protons with Unusually Large Magnetic Shielding Anisotropies. The journal of physical chemistry. A 118(7) (2014) 1203-1212
Space group: P 1 21/c 1
Cell volume: 1174.86
Cell parameters: 8.0646; 8.9616; 16.2738; 90; 92.672; 90;  

COD ID: 1513342
CIF file Formula: - C18 H43 Cl2 P2 Rh -
Comments: Garbacz, Piotr; Terskikh, Victor V.; Ferguson, Michael J.; Bernard, Guy M.; Kędziorek, Mariusz; Wasylishen, Roderick E. Experimental Characterization of the Hydride (1)H Shielding Tensors for HIrX2(PR3)2 and HRhCl2(PR3)2: Extremely Shielded Hydride Protons with Unusually Large Magnetic Shielding Anisotropies. The journal of physical chemistry. A 118(7) (2014) 1203-1212
Space group: P 1 21/c 1
Cell volume: 1175.89
Cell parameters: 8.0734; 8.9633; 16.266; 90; 92.5754; 90;  

COD ID: 1513343
CIF file Formula: - C28 H21 F6 N S -
Comments: Hirose, Takashi; Inoue, Yuki; Hasegawa, Jun-Ya; Higashiguchi, Kenji; Matsuda, Kenji Investigation on CD Inversion at Visible Region Caused by a Tilt of the π-Conjugated Substituent: Theoretical and Experimental Approaches by Using an Asymmetric Framework of Diarylethene Annulated Isomer. The journal of physical chemistry. A 118(6) (2014) 1084-1093
Space group: C 1 2 1
Cell volume: 4664.9
Cell parameters: 22.064; 10.5914; 22.751; 90; 118.669; 90;  

COD ID: 1513344
CIF file Formula: - C37 H46 N2 O2 -
Comments: Yamashita, Hiroaki; Abe, Jiro Remarkable Solvatochromic Color Change via Proton Tautomerism of a Phenol-Linked Imidazole Derivative. The journal of physical chemistry. A 118(8) (2014) 1430-1438
Space group: P -1
Cell volume: 1591.32
Cell parameters: 9.4723; 13.8209; 14.2201; 116.052; 97.4525; 101.172;  

COD ID: 1513345
CIF file Formula: - C39 H52 N2 O3 S -
Comments: Yamashita, Hiroaki; Abe, Jiro Remarkable Solvatochromic Color Change via Proton Tautomerism of a Phenol-Linked Imidazole Derivative. The journal of physical chemistry. A 118(8) (2014) 1430-1438
Space group: P -1
Cell volume: 1843.3
Cell parameters: 9.5672; 13.359; 15.03; 93.77; 105.796; 90.872;  

COD ID: 1513346
CIF file Formula: - C47 H32 Cl2 N4 -
Comments: Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers. The journal of physical chemistry. A 118(1) (2013) 134
Space group: P 1 21/n 1
Cell volume: 3574.2
Cell parameters: 9.3295; 21.719; 17.834; 90; 98.47; 90;  

COD ID: 1513347
CIF file Formula: - C48 H33 N5 -
Comments: Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers. The journal of physical chemistry. A 118(1) (2013) 134
Space group: P -1
Cell volume: 1784.1
Cell parameters: 9.512; 11.533; 16.99; 96.062; 94.541; 104.431;  

COD ID: 1513348
CIF file Formula: - C46 H30 N4 -
Comments: Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers. The journal of physical chemistry. A 118(1) (2013) 134
Space group: P 1 21/n 1
Cell volume: 3342
Cell parameters: 10.145; 25.68; 12.867; 90; 94.357; 90;  

COD ID: 1513349
CIF file Formula: - C46 H30 N4 -
Comments: Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers. The journal of physical chemistry. A 118(1) (2013) 134
Space group: P -1
Cell volume: 1648.7
Cell parameters: 9.72; 11.606; 15.241; 82.64; 87.985; 75.216;  

COD ID: 1514122
CIF file Formula: - C48 H38 N6 O5 -
Comments: Nakano, Emi; Mutoh, Katsuya; Kobayashi, Yoichi; Abe, Jiro Electrochemistry of photochromic [2.2]paracyclophane-bridged imidazole dimers: rational understanding of the electronic structures. The journal of physical chemistry. A 118(12) (2014) 2288-2297
Space group: P b c a
Cell volume: 7522
Cell parameters: 18.444; 15.948; 25.573; 90; 90; 90;  

COD ID: 1514123
CIF file Formula: - C38 H58 Fe P2 -
Comments: Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan Indirect "no-bond" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations. The journal of physical chemistry. A 118(12) (2014) 2316-2331
Space group: P 1 21 1
Cell volume: 1729.46
Cell parameters: 13.1315; 9.8741; 13.7239; 90; 103.615; 90;  

COD ID: 1514124
CIF file Formula: - C38 H46 Fe P2 -
Comments: Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan Indirect "no-bond" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations. The journal of physical chemistry. A 118(12) (2014) 2316-2331
Space group: P 1 21 1
Cell volume: 1621.64
Cell parameters: 13.2558; 9.2386; 13.4456; 90; 99.992; 90;  

COD ID: 1514125
CIF file Formula: - C39 H48 Cl2 Fe P2 -
Comments: Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan Indirect "no-bond" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations. The journal of physical chemistry. A 118(12) (2014) 2316-2331
Space group: P b c a
Cell volume: 14051.3
Cell parameters: 13.4011; 21.5414; 48.6745; 90; 90; 90;  

COD ID: 1514126
CIF file Formula: - C38 H58 Fe P2 -
Comments: Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan Indirect "no-bond" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations. The journal of physical chemistry. A 118(12) (2014) 2316-2331
Space group: P -1
Cell volume: 1670.91
Cell parameters: 11.9515; 12.1683; 14.2621; 110.684; 97.566; 114.389;  

COD ID: 1514181
CIF file Formula: - C120 H216 Au36 S24 -
Comments: Das, Anindita; Liu, Chong; Zeng, Chenjie; Li, Gao; Li, Tao; Rosi, Nathaniel L.; Jin, Rongchao Cyclopentanethiolato-Protected Au36(SC5H9)24 Nanocluster: Crystal Structure and Implications for the Steric and Electronic Effects of Ligand. The journal of physical chemistry. A 118(37) (2014) 8264-8269
Space group: P 1 21/n 1
Cell volume: 17678.5
Cell parameters: 18.5437; 29.3874; 32.6577; 90; 96.612; 90;  

COD ID: 1514182
CIF file Formula: - C8 H16 N2 O3 -
Comments: Altheimer, Benjamin D; Mehta, Manish A Effects of structural differences on the NMR chemical shifts in isostructural dipeptides. The journal of physical chemistry. A 118(14) (2014) 2618-2628
Space group: P 61
Cell volume: 1808.89
Cell parameters: 14.4465; 14.4465; 10.0082; 90; 90; 120;  

COD ID: 1514263
CIF file Formula: - C24 H12 N2 S2 -
Comments: Shi, Jianwu; Zhao, Wenling; Xu, Li; Kan, Yuhe; Li, Chunli; Song, Jinsheng; Wang, Hua Small Molecules of Cyclopentadithiophene Derivatives: Effect of Sulfur Atoms Position and Substituted Groups on Their UV-abs Properties. The journal of physical chemistry. A 118(15) (2014) 7844
Space group: P -1
Cell volume: 956.9
Cell parameters: 8.569; 9.647; 13.03; 69.226; 72.615; 79.106;  

COD ID: 1514264
CIF file Formula: - C21 H12 O S2 -
Comments: Shi, Jianwu; Zhao, Wenling; Xu, Li; Kan, Yuhe; Li, Chunli; Song, Jinsheng; Wang, Hua Small Molecules of Cyclopentadithiophene Derivatives: Effect of Sulfur Atoms Position and Substituted Groups on Their UV-abs Properties. The journal of physical chemistry. A 118(15) (2014) 7844
Space group: P 1 21/c 1
Cell volume: 1642.3
Cell parameters: 9.4678; 20.285; 9.5649; 90; 116.62; 90;  

COD ID: 1515993
CIF file Formula: - C29 H20 O -
Comments: Pal, Rumpa; Mukherjee, Somnath; Chandrasekhar, S.; Guru Row, T. N. Exploring cyclopentadienone antiaromaticity: charge density studies of various tetracyclones. The journal of physical chemistry. A 118(19) (2014) 3479-3489
Space group: I 1 2/a 1
Cell volume: 4004.78
Cell parameters: 24.2504; 8.1885; 21.5299; 90; 110.491; 90;  

COD ID: 1516016
CIF file Formula: - C5 H12 Cl N O2 S -
Comments: Defonsi Lestard, M. E.; Díaz, S B; Puiatti, M.; Echeverría, G A; Piro, O. E.; Pierini, A. B.; Ben Altabef, A.; Tuttolomondo, M. E. Vibrational and structural behavior of (L)-cysteine ethyl ester hydrochloride in the solid state and in aqueous solution. The journal of physical chemistry. A 117(51) (2013) 14243-14252
Space group: P 21 21 21
Cell volume: 912.14
Cell parameters: 5.1687; 8.202; 21.516; 90; 90; 90;  

COD ID: 1516017
CIF file Formula: - C8 H3.33333 N6 O2.66667 -
Comments: Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki Structural and spectroscopic study of 6,7-dicyano-substituted lumazine with high electron affinity and proton acidity. The journal of physical chemistry. A 117(17) (2013) 3614-3624
Space group: P 1 21/c 1
Cell volume: 2709.57
Cell parameters: 5.59928; 24.2233; 19.9883; 90; 91.9071; 90;  

COD ID: 1516189
CIF file Formula: - C7 H5 F O2 -
Comments: Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R. Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions. The journal of physical chemistry. A 115(45) (2011) 12852-12863
Space group: P 1 21/n 1
Cell volume: 644.6
Cell parameters: 3.816; 6.3759; 26.571; 90; 94.353; 90;  

COD ID: 1516190
CIF file Formula: - C13 H11 F N2 O3 -
Comments: Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R. Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions. The journal of physical chemistry. A 115(45) (2011) 12852-12863
Space group: C 1 2/c 1
Cell volume: 2348.8
Cell parameters: 22.913; 5.2046; 20.0132; 90; 100.212; 90;  

COD ID: 1516191
CIF file Formula: - C7 H5 F O2 -
Comments: Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R. Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions. The journal of physical chemistry. A 115(45) (2011) 12852-12863
Space group: P 1 21/n 1
Cell volume: 634.8
Cell parameters: 3.7812; 6.3418; 26.539; 90; 94.11; 90;  

COD ID: 1516192
CIF file Formula: - C13 H10 F N2 O3 -
Comments: Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R. Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions. The journal of physical chemistry. A 115(45) (2011) 12852-12863
Space group: P -1
Cell volume: 596.12
Cell parameters: 7.0275; 7.4474; 12.6005; 74.371; 87.185; 70.004;  

COD ID: 1516193
CIF file Formula: - C7 H5 F O2 -
Comments: Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R. Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions. The journal of physical chemistry. A 115(45) (2011) 12852-12863
Space group: P 1 21/n 1
Cell volume: 614.5
Cell parameters: 6.5525; 3.7524; 25.021; 90; 92.82; 90;  

COD ID: 1516194
CIF file Formula: - C7 H5 F O2 -
Comments: Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R. Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions. The journal of physical chemistry. A 115(45) (2011) 12852-12863
Space group: P 1 21/c 1
Cell volume: 617.78
Cell parameters: 3.7041; 6.2642; 26.6604; 90; 92.96; 90;  

COD ID: 1516195
CIF file Formula: - C7 H5 F O2 -
Comments: Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R. Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions. The journal of physical chemistry. A 115(45) (2011) 12852-12863
Space group: P 1 21/c 1
Cell volume: 625.4
Cell parameters: 3.7411; 6.305; 26.564; 90; 93.54; 90;  

COD ID: 1516196
CIF file Formula: - C7 H5 F O2 -
Comments: Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R. Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions. The journal of physical chemistry. A 115(45) (2011) 12852-12863
Space group: P 1 21/c 1
Cell volume: 632.7
Cell parameters: 3.7637; 6.3314; 26.607; 90; 93.76; 90;  

COD ID: 1516197
CIF file Formula: - C7 H5 F O2 -
Comments: Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R. Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions. The journal of physical chemistry. A 115(45) (2011) 12852-12863
Space group: P 1 21/n 1
Cell volume: 608.6
Cell parameters: 6.7465; 3.7192; 24.285; 90; 92.91; 90;  

COD ID: 1516198
CIF file Formula: - C13 H11 F N2 O3 -
Comments: Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R. Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions. The journal of physical chemistry. A 115(45) (2011) 12852-12863
Space group: C 1 2/c 1
Cell volume: 2397.7
Cell parameters: 22.046; 5.2078; 20.995; 90; 95.888; 90;  

COD ID: 1516284
CIF file Formula: - C4 H10 N2 O5 Zn -
Comments: Mroué, Kamal H; Power, William P. High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid complexes. The journal of physical chemistry. A 114(1) (2010) 324-335
Space group: P -1
Cell volume: 766.9
Cell parameters: 9.09; 9.537; 10.42; 106.112; 105.815; 106.854;  

COD ID: 1516285
CIF file Formula: - C6 H8 Cl2 N4 Zn -
Comments: Mroué, Kamal H; Power, William P. High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid complexes. The journal of physical chemistry. A 114(1) (2010) 324-335
Space group: P 1 21/n 1
Cell volume: 1027.45
Cell parameters: 7.9306; 11.7739; 11.4156; 90; 105.441; 90;  

COD ID: 1516286
CIF file Formula: - C6 H22 N2 Na2 O10 S2 Zn -
Comments: Mroué, Kamal H; Power, William P. High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid complexes. The journal of physical chemistry. A 114(1) (2010) 324-335
Space group: C 1 2 1
Cell volume: 1804.67
Cell parameters: 5.1893; 23.2065; 15.0008; 90; 92.561; 90;  

COD ID: 1516347
CIF file Formula: - C9 H8 O2 -
Comments: Benedict, Jason B.; Coppens, Philip Kinetics of the single-crystal to single-crystal two-photon photodimerization of alpha-trans-cinnamic acid to alpha-truxillic acid. The journal of physical chemistry. A 113(13) (2009) 3116-3120
Space group: P 1 21/n 1
Cell volume: 776.67
Cell parameters: 5.6283; 17.9569; 7.7399; 90; 96.844; 90;  

COD ID: 1516348
CIF file Formula: - C9 H9 N O4 -
Comments: Nelyubina, Yulia V.; Antipin, Mikhail Yu; Lyssenko, Konstantin A. Hydrogen bonds between zwitterions: intermediate between classical and charge-assisted ones. A case study. The journal of physical chemistry. A 113(15) (2009) 3615-3620
Space group: P 21 21 21
Cell volume: 882.34
Cell parameters: 7.6786; 7.7348; 14.8561; 90; 90; 90;  

COD ID: 1516349
CIF file Formula: - C64 H76 Cl2 P4 Pd2 -
Comments: Vitaliano, Rosa; Fratoddi, Ilaria; Venditti, Iole; Roviello, Giuseppina; Battocchio, Chiara; Polzonetti, Giovanni; Russo, Maria Vittoria Self-assembled monolayers based on Pd-containing organometallic thiols: preparation and structural characterization. The journal of physical chemistry. A 113(52) (2009) 14730-14740
Space group: C 1 2/c 1
Cell volume: 7101.59
Cell parameters: 26.721; 12.755; 21.264; 90; 101.51; 90;  

COD ID: 1516350
CIF file Formula: - C66 H104 O2 P4 Pd2 S2 -
Comments: Vitaliano, Rosa; Fratoddi, Ilaria; Venditti, Iole; Roviello, Giuseppina; Battocchio, Chiara; Polzonetti, Giovanni; Russo, Maria Vittoria Self-assembled monolayers based on Pd-containing organometallic thiols: preparation and structural characterization. The journal of physical chemistry. A 113(52) (2009) 14730-14740
Space group: P -1
Cell volume: 1963
Cell parameters: 9.847; 13.52; 15.56; 94.1; 106.5; 96.2;  

COD ID: 1516351
CIF file Formula: - C28 H60 O2 P2 Pd S2 -
Comments: Vitaliano, Rosa; Fratoddi, Ilaria; Venditti, Iole; Roviello, Giuseppina; Battocchio, Chiara; Polzonetti, Giovanni; Russo, Maria Vittoria Self-assembled monolayers based on Pd-containing organometallic thiols: preparation and structural characterization. The journal of physical chemistry. A 113(52) (2009) 14730-14740
Space group: P 1
Cell volume: 917.8
Cell parameters: 8.538; 10.605; 11.064; 67.828; 81.864; 85.056;  

COD ID: 1516352
CIF file Formula: - C22 H27 Cl2 N3 O4 -
Comments: Dey, Biswajit; Choudhury, Somnath Ray; Gamez, Patrick; Vargiu, Attilio Vittorio; Robertazzi, Arturo; Chen, Chih-Yuan; Lee, Hon Man; Jana, Atish Dipankar; Mukhopadhyay, Subrata Water-chloride and water-bromide hydrogen-bonded networks: influence of the nature of the halide ions on the stability of the supramolecular assemblies. The journal of physical chemistry. A 113(30) (2009) 8626-8634
Space group: P -1
Cell volume: 1128.55
Cell parameters: 7.9275; 11.4889; 13.693; 71.003; 73.267; 82.75;  

COD ID: 1516353
CIF file Formula: - C22 H27 Br2 N3 O4 -
Comments: Dey, Biswajit; Choudhury, Somnath Ray; Gamez, Patrick; Vargiu, Attilio Vittorio; Robertazzi, Arturo; Chen, Chih-Yuan; Lee, Hon Man; Jana, Atish Dipankar; Mukhopadhyay, Subrata Water-chloride and water-bromide hydrogen-bonded networks: influence of the nature of the halide ions on the stability of the supramolecular assemblies. The journal of physical chemistry. A 113(30) (2009) 8626-8634
Space group: C 1 2/c 1
Cell volume: 4628.8
Cell parameters: 28.4117; 7.9256; 24.8399; 90; 124.153; 90;  

COD ID: 1516354
CIF file Formula: - C19 H18 Cl N5 O S -
Comments: Guo, Jixi; Liu, Lang; Jia, Dianzeng; Wang, Junhua; Xie, Xiaolin Solid-state photochromic properties and mechanism of 1-phenyl-3-methyl-4-(3-chlorobenzal)-5-hydroxypyrazole 4-methylthiosemicarbazone. The journal of physical chemistry. A 113(7) (2009) 1255-1258
Space group: P 1 21/c 1
Cell volume: 1913.11
Cell parameters: 7.2743; 24.0163; 11.68; 90; 110.354; 90;  

COD ID: 1516355
CIF file Formula: - C3 H8 N2 O -
Comments: Martins, David M. S.; Spanswick, Christopher K.; Middlemiss, Derek S.; Abbas, Nasir; Pulham, Colin R.; Morrison, Carole A. A new polymorph of N,N'-dimethylurea characterized by X-ray diffraction and first-principles lattice dynamics calculations. The journal of physical chemistry. A 113(20) (2009) 5998-6003
Space group: P 21 21 2
Cell volume: 245.52
Cell parameters: 4.979; 10.775; 4.5764; 90; 90; 90;  

COD ID: 1516356
CIF file Formula: - C55 H49 Eu F18 O8 P2 -
Comments: Osawa, Masahisa; Hoshino, Mikio; Wada, Tatsuo; Hayashi, Fumi; Osanai, Shuichi Intra-complex energy transfer of europium(III) complexes containing anthracene and phenanthrene moieties. The journal of physical chemistry. A 113(41) (2009) 10895-10902
Space group: P -1
Cell volume: 2945.6
Cell parameters: 12.9551; 15.832; 16.3342; 71.639; 70.877; 73.768;  

COD ID: 1516357
CIF file Formula: - C55 H49 Eu F18 O8 P2 -
Comments: Osawa, Masahisa; Hoshino, Mikio; Wada, Tatsuo; Hayashi, Fumi; Osanai, Shuichi Intra-complex energy transfer of europium(III) complexes containing anthracene and phenanthrene moieties. The journal of physical chemistry. A 113(41) (2009) 10895-10902
Space group: P 1 21/n 1
Cell volume: 6047.1
Cell parameters: 15.804; 20.343; 18.9226; 90; 96.2858; 90;  

COD ID: 1516358
CIF file Formula: - C14 H14 N4 O6 -
Comments: Schmidtmann, Marc; Farrugia, Louis J.; Middlemiss, Derek S.; Gutmann, Matthias J.; McIntyre, Garry J.; Wilson, Chick C. Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds. The journal of physical chemistry. A 113(50) (2009) 13985-13997
Space group: P -1
Cell volume: 346.5
Cell parameters: 3.68; 7.595; 12.501; 85.69; 88.01; 84.22;  

COD ID: 1516359
CIF file Formula: - C14 H14 N4 O6 -
Comments: Schmidtmann, Marc; Farrugia, Louis J.; Middlemiss, Derek S.; Gutmann, Matthias J.; McIntyre, Garry J.; Wilson, Chick C. Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds. The journal of physical chemistry. A 113(50) (2009) 13985-13997
Space group: C 1 2/c 1
Cell volume: 1395.3
Cell parameters: 11.72; 10.014; 12.187; 90; 102.7; 90;  

COD ID: 1516360
CIF file Formula: - C14 H14 N4 O6 -
Comments: Schmidtmann, Marc; Farrugia, Louis J.; Middlemiss, Derek S.; Gutmann, Matthias J.; McIntyre, Garry J.; Wilson, Chick C. Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds. The journal of physical chemistry. A 113(50) (2009) 13985-13997
Space group: P -1
Cell volume: 345.31
Cell parameters: 3.6706; 7.6027; 12.478; 85.523; 88.193; 84.252;  

COD ID: 1516361
CIF file Formula: - C14 H14 N4 O6 -
Comments: Schmidtmann, Marc; Farrugia, Louis J.; Middlemiss, Derek S.; Gutmann, Matthias J.; McIntyre, Garry J.; Wilson, Chick C. Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds. The journal of physical chemistry. A 113(50) (2009) 13985-13997
Space group: C 1 2/c 1
Cell volume: 1378.89
Cell parameters: 11.668; 9.9799; 12.1407; 90; 102.747; 90;  

COD ID: 1516362
CIF file Formula: - C72 H128.5 Co N14 O29 P -
Comments: Mebs, Stefan; Henn, Julian; Dittrich, Birger; Paulmann, Carsten; Luger, Peter Electron densities of three B12 vitamins. The journal of physical chemistry. A 113(29) (2009) 8366-8378
Space group: P 21 21 21
Cell volume: 8963
Cell parameters: 15.831; 22.374; 25.304; 90; 90; 90;  

COD ID: 1516363
CIF file Formula: - C76 H132 Co N18 O30 P -
Comments: Mebs, Stefan; Henn, Julian; Dittrich, Birger; Paulmann, Carsten; Luger, Peter Electron densities of three B12 vitamins. The journal of physical chemistry. A 113(29) (2009) 8366-8378
Space group: P 21 21 21
Cell volume: 8838
Cell parameters: 15.12; 21.474; 27.219; 90; 90; 90;  

COD ID: 1516364
CIF file Formula: - C63 H91 Co N13 O28.25 P -
Comments: Mebs, Stefan; Henn, Julian; Dittrich, Birger; Paulmann, Carsten; Luger, Peter Electron densities of three B12 vitamins. The journal of physical chemistry. A 113(29) (2009) 8366-8378
Space group: P 21 21 21
Cell volume: 9864
Cell parameters: 17.3; 17.69; 32.23; 90; 90; 90;  

COD ID: 1516365
CIF file Formula: - C6 H5 N5 O6 -
Comments: Kohno, Yuji; Hiyoshi, Reiko I.; Yamaguchi, Yoshitaka; Matsumoto, Shinya; Koseki, Atsushi; Takahashi, Osamu; Yamasaki, Katsuyoshi; Ueda, Kazuyoshi Molecular dynamics studies of the structural change in 1,3-diamino-2,4,6-trinitrobenzene (DATB) in the crystalline state under high pressure. The journal of physical chemistry. A 113(11) (2009) 2551-2560
Space group: P 1 c 1
Cell volume: 435.8
Cell parameters: 7.309; 5.169; 11.583; 90; 95.22; 90;  

COD ID: 1516366
CIF file Formula: - C8 H5 Mn O3 -
Comments: Borissova, Alexandra O.; Antipin, Mikhail Yu; Lyssenko, Konstantin A. Mutual influence of cyclopentadienyl and carbonyl ligands in cymantrene: QTAIM study. The journal of physical chemistry. A 113(40) (2009) 10845-10851
Space group: P 1 21/n 1
Cell volume: 780.8
Cell parameters: 10.7512; 6.9258; 11.6465; 90; 115.794; 90;  

COD ID: 1516367
CIF file Formula: - C12 H18 N4 O8 -
Comments: Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking. The journal of physical chemistry. A 113(42) (2009) 11354-11366
Space group: P 1 21/c 1
Cell volume: 1473.2
Cell parameters: 7.2459; 20.9361; 9.7928; 90; 97.402; 90;  

COD ID: 1516368
CIF file Formula: - C12 H18 N4 O8 -
Comments: Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking. The journal of physical chemistry. A 113(42) (2009) 11354-11366
Space group: P 1 21/c 1
Cell volume: 1468.7
Cell parameters: 7.2445; 20.901; 9.7813; 90; 97.413; 90;  

COD ID: 1516369
CIF file Formula: - C10 H14 N4 O6 -
Comments: Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking. The journal of physical chemistry. A 113(42) (2009) 11354-11366
Space group: P 1 21/n 1
Cell volume: 1212.5
Cell parameters: 10.453; 9.464; 12.557; 90; 102.551; 90;  

COD ID: 1516370
CIF file Formula: - C16 H26 N4 O6 -
Comments: Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking. The journal of physical chemistry. A 113(42) (2009) 11354-11366
Space group: P -1
Cell volume: 892.01
Cell parameters: 4.7244; 12.1071; 15.6874; 84.553; 87.211; 88.585;  

COD ID: 1516372
CIF file Formula: - C10 H14 N4 O6 -
Comments: Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking. The journal of physical chemistry. A 113(42) (2009) 11354-11366
Space group: P 1 21/n 1
Cell volume: 4950.27
Cell parameters: 13.9814; 15.9511; 22.2275; 90; 93.019; 90;  

COD ID: 1516373
CIF file Formula: - C14 H22 N4 O6 -
Comments: Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking. The journal of physical chemistry. A 113(42) (2009) 11354-11366
Space group: P 1 21/n 1
Cell volume: 3267.7
Cell parameters: 8.3906; 14.517; 26.835; 90; 91.427; 90;  

COD ID: 1516374
CIF file Formula: - C22 H32 N4 O6 -
Comments: Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking. The journal of physical chemistry. A 113(42) (2009) 11354-11366
Space group: P c a 21
Cell volume: 2394.8
Cell parameters: 7.6093; 18.2086; 17.2841; 90; 90; 90;  

COD ID: 1516375
CIF file Formula: - C14 H22 N4 O6 -
Comments: Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking. The journal of physical chemistry. A 113(42) (2009) 11354-11366
Space group: P -1
Cell volume: 808.5
Cell parameters: 4.8071; 10.6331; 16.15; 80.715; 83.144; 87.224;  

COD ID: 1516376
CIF file Formula: - C10 H14 N4 O6 -
Comments: Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking. The journal of physical chemistry. A 113(42) (2009) 11354-11366
Space group: P b c a
Cell volume: 2364.39
Cell parameters: 17.4174; 7.0176; 19.344; 90; 90; 90;  

COD ID: 1516377
CIF file Formula: - C22 H18 N2 -
Comments: Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes. The journal of physical chemistry. A 113(17) (2009) 4868-4877
Space group: P b c n
Cell volume: 3403.4
Cell parameters: 12.7108; 7.8485; 34.116; 90; 90; 90;  

COD ID: 1516378
CIF file Formula: - C22 H18 N2 -
Comments: Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes. The journal of physical chemistry. A 113(17) (2009) 4868-4877
Space group: P 1 21/n 1
Cell volume: 3350.5
Cell parameters: 10.0075; 28.672; 11.7698; 90; 97.202; 90;  

COD ID: 1516379
CIF file Formula: - C22 H18 N2 -
Comments: Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes. The journal of physical chemistry. A 113(17) (2009) 4868-4877
Space group: P -1
Cell volume: 1677.5
Cell parameters: 9.2398; 9.8013; 19.7269; 83.604; 87.026; 70.912;  

COD ID: 1516380
CIF file Formula: - C23 H20 N2 -
Comments: Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes. The journal of physical chemistry. A 113(17) (2009) 4868-4877
Space group: P 1 21/c 1
Cell volume: 1730.72
Cell parameters: 16.0282; 13.2482; 8.2983; 90; 100.83; 90;  

COD ID: 1516381
CIF file Formula: - C23 H18 N2 -
Comments: Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes. The journal of physical chemistry. A 113(17) (2009) 4868-4877
Space group: P b c a
Cell volume: 3560
Cell parameters: 15.7; 6.8425; 33.139; 90; 90; 90;  

COD ID: 1516382
CIF file Formula: - C23 H18 N2 -
Comments: Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes. The journal of physical chemistry. A 113(17) (2009) 4868-4877
Space group: P 1 21/c 1
Cell volume: 1692.5
Cell parameters: 7.589; 19.3827; 11.5468; 90; 94.827; 90;  

COD ID: 1516383
CIF file Formula: - C19 H18 Cl2 N4 -
Comments: Ma, Yan; Hao, Rui; Shao, Guangsheng; Wang, Yuan An excellent fluorescent dye with a twistable aromatic chain and its axially chiral crystals. The journal of physical chemistry. A 113(17) (2009) 5066-5072
Space group: P 1 21 1
Cell volume: 899.61
Cell parameters: 7.6007; 7.3647; 16.11; 90; 93.9836; 90;  

COD ID: 1516384
CIF file Formula: - C5 H6 N2 O4 -
Comments: Guidoni, Leonardo; Gontrani, Lorenzo; Bencivenni, Luigi; Sadun, Claudia; Ballirano, Paolo Overcoming the inadequacy of X-ray powder diffraction in reliable hydrogen location with the aid of first principles calculations: crystal structure determination of orotaldehyde monohydrate. The journal of physical chemistry. A 113(1) (2009) 353-359
Space group: P 1 21/a 1
Cell volume: 595.671
Cell parameters: 15.77423; 8.07596; 5.00886; 90; 111.009; 90;  

COD ID: 1516385
CIF file Formula: - C14 H9 N O3 -
Comments: Chen, Chyi-Lin; Lin, Chun-Wei; Hsieh, Cheng-Chih; Lai, Chin-Hung; Lee, Gene-Hsiang; Wang, Chih-Chieh; Chou, Pi-Tai Dual excited-state intramolecular proton transfer reaction in 3-hydroxy-2-(pyridin-2-yl)-4H-chromen-4-one. The journal of physical chemistry. A 113(1) (2009) 205-214
Space group: P 1 21/c 1
Cell volume: 1076.04
Cell parameters: 11.4213; 12.9119; 7.4058; 90; 99.8483; 90;  

COD ID: 1516624
CIF file Formula: - C55.22 H54.8 Cl3.65 N12 O6.79 -
Comments: Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids. The journal of physical chemistry. A 118(25) (2014) 4415-4424
Space group: P 1 21/c 1
Cell volume: 2988.13
Cell parameters: 12.0326; 13.7368; 18.1386; 90; 94.679; 90;  

COD ID: 1516625
CIF file Formula: - C64 H56 Cl6 N14 O4 -
Comments: Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids. The journal of physical chemistry. A 118(25) (2014) 4415-4424
Space group: P -1
Cell volume: 1553.09
Cell parameters: 8.1267; 12.3186; 15.8366; 93.4245; 100.543; 92.7206;  

COD ID: 1516626
CIF file Formula: - C36 H38 N8 -
Comments: Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids. The journal of physical chemistry. A 118(25) (2014) 4415-4424
Space group: P 1 21/n 1
Cell volume: 1477.41
Cell parameters: 15.3095; 5.0915; 20.1111; 90; 109.532; 90;  

COD ID: 1516636
CIF file Formula: - C19 H14 -
Comments: Wolstenholme, David J.; Matta, Chérif F; Cameron, T. Stanley Experimental and theoretical electron density study of a highly twisted polycyclic aromatic hydrocarbon: 4-methyl-[4]helicene. The journal of physical chemistry. A 111(36) (2007) 8803-8813
Space group: P 1 21/c 1
Cell volume: 1254.74
Cell parameters: 7.5875; 11.1085; 14.9042; 90; 92.772; 90;  

COD ID: 1516637
CIF file Formula: - C5 H5 Br2 N -
Comments: Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan The nature of halogen...halide synthons: theoretical and crystallographic studies. The journal of physical chemistry. A 111(12) (2007) 2319-2328
Space group: P c a 21
Cell volume: 706.16
Cell parameters: 14.273; 4.6009; 10.7534; 90; 90; 90;  

COD ID: 1516638
CIF file Formula: - C5 H5 Br Cl N -
Comments: Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan The nature of halogen...halide synthons: theoretical and crystallographic studies. The journal of physical chemistry. A 111(12) (2007) 2319-2328
Space group: P c a 21
Cell volume: 670.5
Cell parameters: 14.274; 4.4396; 10.581; 90; 90; 90;  

COD ID: 1516639
CIF file Formula: - C5 H5 Br I N -
Comments: Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan The nature of halogen...halide synthons: theoretical and crystallographic studies. The journal of physical chemistry. A 111(12) (2007) 2319-2328
Space group: P c a 21
Cell volume: 756.02
Cell parameters: 14.2891; 4.8298; 10.9546; 90; 90; 90;  

COD ID: 1516641
CIF file Formula: - C5 H5 Cl I N -
Comments: Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan The nature of halogen...halide synthons: theoretical and crystallographic studies. The journal of physical chemistry. A 111(12) (2007) 2319-2328
Space group: P 1 21/m 1
Cell volume: 380.34
Cell parameters: 6.9272; 6.6251; 8.512; 90; 103.19; 90;  

COD ID: 1516642
CIF file Formula: - C5 H5 Br Cl N -
Comments: Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan The nature of halogen...halide synthons: theoretical and crystallographic studies. The journal of physical chemistry. A 111(12) (2007) 2319-2328
Space group: P -1
Cell volume: 327.23
Cell parameters: 4.7691; 7.7441; 9.1529; 84.26; 76.91; 86.06;  

COD ID: 1516643
CIF file Formula: - C5 H5 Br I N -
Comments: Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan The nature of halogen...halide synthons: theoretical and crystallographic studies. The journal of physical chemistry. A 111(12) (2007) 2319-2328
Space group: P 1 21/c 1
Cell volume: 766.4
Cell parameters: 4.805; 14.391; 11.121; 90; 94.69; 90;  

COD ID: 1516644
CIF file Formula: - C5 H5 Br Cl N -
Comments: Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan The nature of halogen...halide synthons: theoretical and crystallographic studies. The journal of physical chemistry. A 111(12) (2007) 2319-2328
Space group: P -1
Cell volume: 343.69
Cell parameters: 4.9079; 7.8016; 9.2523; 83.626; 77.592; 86.92;  

COD ID: 1516645
CIF file Formula: - C5 H5 Cl I N -
Comments: Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan The nature of halogen...halide synthons: theoretical and crystallographic studies. The journal of physical chemistry. A 111(12) (2007) 2319-2328
Space group: P -1
Cell volume: 374.9
Cell parameters: 5.1279; 8.224; 9.276; 83.82; 74.66; 86.82;  

COD ID: 1516646
CIF file Formula: - C5 H5 Br Cl N -
Comments: Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan The nature of halogen...halide synthons: theoretical and crystallographic studies. The journal of physical chemistry. A 111(12) (2007) 2319-2328
Space group: P 1 21/m 1
Cell volume: 337.18
Cell parameters: 4.3924; 8.1794; 9.4338; 90; 95.83; 90;  

COD ID: 1516647
CIF file Formula: - C5 H5 Br I N -
Comments: Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan The nature of halogen...halide synthons: theoretical and crystallographic studies. The journal of physical chemistry. A 111(12) (2007) 2319-2328
Space group: P -1
Cell volume: 388
Cell parameters: 4.981; 8.5067; 9.4529; 80.18; 79.48; 88.909;  


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