Crystallography Open Database

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1504361 CIFC12 H14 FeP 1 21/a 110.954; 7.526; 12.334
90; 102.81; 90		991.5Lousada, 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, 2008, 112, 2977-2987
1504362 CIFC38 H46 Cu N20 O6P -18.096; 9.908; 15.278
96.055; 92.863; 112.48		1120.6Yamamura, 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, 2008, 112, 4465-4469
1504369 CIFC29 H21 N3 S3P 1 21/c 113.4193; 10.3767; 17.7646
90; 97.4801; 90		2452.6Nakagawa, Tetsuya; Hasegawa, Yasuchika; Kawai, Tsuyoshi
Photoresponsive europium(III) complex based on photochromic reaction.
The journal of physical chemistry. A, 2008, 112, 5096-5103
1504370 CIFC5 H7 O2P b c n9.064; 9.227; 11.456
90; 90; 90		958.1Piccoli, 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, 2008, 112, 6667-6677
1504371 CIFC5 H7 O2P b c n9.062; 9.216; 11.411
90; 90; 90		953Piccoli, 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, 2008, 112, 6667-6677
1504372 CIFC5 H7 O2P b c n9.079; 9.247; 11.464
90; 90; 90		962.4Piccoli, 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, 2008, 112, 6667-6677
1504373 CIFC5 H7 O2P b c n9.099; 9.225; 11.495
90; 90; 90		964.9Piccoli, 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, 2008, 112, 6667-6677
1504374 CIFC5 H7 O2P b c n9.12; 9.359; 11.817
90; 90; 90		1008.6Piccoli, 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, 2008, 112, 6667-6677
1504375 CIFC10 H14 O4P b c n9.0859; 9.2413; 11.465
90; 90; 90		962.7Piccoli, 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, 2008, 112, 6667-6677
1504377 CIFC4 H8 N2 S2C 1 2/c 112.1589; 4.788; 10.7556
90; 102.048; 90		612.36Bushmarinov, 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, 2008, 112, 5017-5023
1504388 CIFC20 H11 Au0.57 N6 Ni0.43 O2 S4P 1 21/c 112.191; 26.626; 7.2551
90; 103.22; 90		2292.6Ren, 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, 2008, 112, 8009-8014
1504401 CIFC65 H59.5 B2 F7 Ni O P3P -113.318; 13.946; 17.017
76.88; 68.233; 83.948		2857.9Saraev, 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, 2008, 112, 12449-12455
1504405 CIFC12 H8 N2P 1 21/n 17.472; 8.749; 13.864
90; 102.48; 90		884.9Druzhinin, 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, 2008, 112, 8238-8253
1504406 CIFC11 H8 N2F d d 212.839; 11.055; 12.213
90; 90; 90		1733.5Druzhinin, 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, 2008, 112, 8238-8253
1504407 CIFC6 H16 Cu2 N4 O6P b c a8.3395; 8.5023; 17.1507
90; 90; 90		1216.07Farrugia, 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, 2008, 112, 9050-9067
1504408 CIFC6 H16 Cu2 N4 O6P b c a8.3459; 8.5084; 17.1684
90; 90; 90		1219.13Farrugia, 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, 2008, 112, 9050-9067
1504409 CIFC6 H16 Cu2 N4 O8P 1 21/c 18.8024; 8.0562; 9.2531
90; 104.818; 90		634.35Farrugia, 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, 2008, 112, 9050-9067
1504410 CIFC8 H18 Cu2 N2 O6P 1 21/c 18.4758; 8.7735; 8.3445
90; 99.616; 90		611.8Farrugia, 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, 2008, 112, 9050-9067
1504411 CIFC18 H15 Au Cl PP 21 21 2110.1077; 12.2492; 12.9943
90; 90; 90		1608.84Borissova, 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, 2008, 112, 11519-11522
1504412 CIFC18 H16 N2 S4P -19.894; 13.952; 14.722
106.546; 106.556; 103.482		1754.7Yu, 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, 2008, 112, 13672-13678
1504413 CIFC19 H17 F3 N2 O3 S5P -19.127; 11.4047; 11.902
71.207; 82.276; 79.411		1149.1Yu, 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, 2008, 112, 13672-13678
1504414 CIFC17 H13 F3 N2 O3 S5C 1 2/c 121.068; 14.014; 14.368
90; 106.74; 90		4062.3Yu, 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, 2008, 112, 13672-13678
1504415 CIFC33 H30 Cl2 N4 O9 S8P -112.3485; 13.1326; 15.2098
69.981; 67.801; 62.584		1984.2Yu, 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, 2008, 112, 13672-13678
1505059 CIFCl H4 N OP 1 21/n 16.8955; 5.9218; 7.2123
90; 114.141; 90		268.75Nelyubina, Yulia V.; Antipin, Mikhail Yu; Lyssenko, Konstantin A.
Are halide...halide contacts a feature of rock-salts only?
The journal of physical chemistry. A, 2007, 111, 1091-1095
1505060 CIFC51 H31 Eu F18 O8 P2P 1 21/n 113.3063; 31.7409; 13.5077
90; 110.924; 90		5328.81Nakamura, 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, 2007, 111, 3029-3037
1505063 CIFC8 H18 N4 S2P -15.8915; 6.8875; 8.2113
73.895; 79.228; 85.917		314.412Munshi, 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, 2007, 111, 7888-7897
1505065 CIFC6 H7 N3 O2P 21 21 213.759; 10.307; 17.29
90; 90; 90		669.9Kolev, 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, 2007, 111, 10084-10089
1505093 CIFC48 H52 N4 O16 Re4P 1 21/n 19.2803; 18.613; 15.189
90; 93.9; 90		2617.6Thanasekaran, 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, 2007, 111, 10953-10960
1505103 CIFC2 H10 N8 O6 S2 ZnC 1 2/c 110.9541; 7.5673; 14.1753
90; 101.63; 90		1150.91Novaković, 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, 2007, 111, 13492-13505
1505110 CIFC36 H22 F10P -16.062; 8.22; 14.48
85.41; 89.54; 83.89		715.1Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki
Fluorinated diphenylpolyenes: crystal structures and emission properties.
The journal of physical chemistry. A, 2007, 111, 13441-13451
1505111 CIFC18 H14 F2P -19.582; 11.523; 12.89
85.425; 84.296; 75.81		1370.7Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki
Fluorinated diphenylpolyenes: crystal structures and emission properties.
The journal of physical chemistry. A, 2007, 111, 13441-13451
1505112 CIFC18 H12 F4P -16.752; 7.414; 7.515
85.677; 73.17; 79.341		353.8Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki
Fluorinated diphenylpolyenes: crystal structures and emission properties.
The journal of physical chemistry. A, 2007, 111, 13441-13451
1505113 CIFC18 H10 F6P -16.9822; 7.2167; 7.3338
88.901; 79.877; 77.54		355.15Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki
Fluorinated diphenylpolyenes: crystal structures and emission properties.
The journal of physical chemistry. A, 2007, 111, 13441-13451
1505114 CIFC18 H6 F10P -15.9392; 8.1021; 8.5594
80.335; 78.54; 73.542		384.39Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki
Fluorinated diphenylpolyenes: crystal structures and emission properties.
The journal of physical chemistry. A, 2007, 111, 13441-13451
1505115 CIFC18 H11 F5P -16.0911; 8.179; 14.72
78.667; 87.639; 83.47		714.2Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki
Fluorinated diphenylpolyenes: crystal structures and emission properties.
The journal of physical chemistry. A, 2007, 111, 13441-13451
1505688 CIFC91 H130 Cl2 N6 O6 Zn2P 1 21/c 117.4953; 17.5283; 30.01
90; 96.766; 90		9138.9Görner, 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, 2006, 110, 2587-2594
1505698 CIFC69 H78 B2 Cl2 F4 N10 O10 ZnP -19.376; 18.932; 20.837
96.88; 101.14; 104.49		3458Harriman, Anthony; Rostron, James P.; Cesario, Michèle; Ulrich, Gilles; Ziessel, Raymond
Electron transfer in self-assembled orthogonal structures.
The journal of physical chemistry. A, 2006, 110, 7994-8002
1505723 CIFC4 H3 Cl O4P 1 21/c 17.558; 4.9822; 16.015
90; 92.395; 90		602.5Wong, 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, 2006, 110, 1824-1835
1505724 CIFC25 H38 N5 S6 YbP 1 21/c 117.4135; 10.5109; 17.2309
90; 96.324; 90		3134.6Liu, 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, 2006, 110, 2081-2088
1505726 CIFC24 H16P 1 21/n 17.827; 4.8647; 20.2212
90; 92.791; 90		769.03Santos, 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, 2006, 110, 2299-2307
1505728 CIFC16 H16 Co2 N8 O4 S4P 1 21/c 15.7128; 14.346; 6.9722
90; 97.468; 90		566.6Shi, 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, 2006, 110, 7677-7681
1505729 CIFC15 H9 F3P 1 21/c 111.1557; 12.5428; 8.0282
90; 97.45; 90		1113.85Wang, 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, 2006, 110, 3954-3960
1505734 CIFC12 H12 CrP a -39.5714; 9.5714; 9.5714
90; 90; 90		876.85Lyssenko, 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, 2006, 110, 6545-6551
1505735 CIFC34 H24 N2 O4 S6C 1 2/c 133.46; 8.032; 48.84
90; 103.43; 90		12767Jousselme, 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, 2006, 110, 3488-3494
1505746 CIFC39.5 H25.5 Mg N9.5 OP -18.823; 13.007; 14.424
81.912; 80.385; 74.07		1561.5Wong, 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, 2006, 110, 10084-10090
1505760 CIFC19 H17 N O3P -16.8991; 7.2227; 31.435
93.322; 93.237; 93.007		1558.8Sonoda, 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, 2006, 110, 13379-13387
1505761 CIFC22 H23 N O3P -18.0445; 8.5236; 14.1707
74.95; 82.264; 77.374		912.51Sonoda, 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, 2006, 110, 13379-13387
1505762 CIFC21 H21 N O3P 1 21 114.193; 7.299; 17.052
90; 95.895; 90		1757.2Sonoda, 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, 2006, 110, 13379-13387
1506369 CIFC64 H80 N8 Ni O8P -114.107; 14.121; 16.871
86.52; 72.52; 73.3		3069.2Gunaratne, 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, 2005, 109, 2078-2089
1506371 CIFC44 H64 N4 O4 P2 PtP -110.9367; 11.2973; 11.4492
110.738; 109.796; 104.578		1128.32Cooper, 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, 2005, 109, 999-1007
1506372 CIFC7 H14 N4 O3P 1 21/n 16.744; 6.79; 19.472
90; 95.159; 90		888Nygren, 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, 2005, 109, 1911-1919
1506373 CIFC7 H14 N4 O3P 1 21/n 16.7679; 6.779; 19.487
90; 95.446; 90		890Nygren, 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, 2005, 109, 1911-1919
1506374 CIFC7 H14 N4 O3P 1 21/n 16.774; 6.803; 19.441
90; 95.329; 90		892Nygren, 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, 2005, 109, 1911-1919
1506375 CIFC7 H14 N4 O3P 1 21/n 16.787; 6.802; 19.532
90; 95.266; 90		897.9Nygren, 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, 2005, 109, 1911-1919
1506376 CIFC7 H14 N4 O3P 1 21/n 16.831; 6.838; 19.525
90; 95.482; 90		907.8Nygren, 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, 2005, 109, 1911-1919
1506377 CIFC7 H14 N4 O3P 1 21/n 16.7989; 6.8226; 19.4639
90; 95.102; 90		899.28Nygren, 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, 2005, 109, 1911-1919
1506378 CIFC7 H14 N4 O3P 1 21/n 16.8272; 6.8456; 19.484
90; 94.983; 90		907.2Nygren, 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, 2005, 109, 1911-1919
1506379 CIFC7 H14 N4 O3P 1 21/n 16.726; 6.732; 19.418
90; 95.391; 90		875.347Nygren, 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, 2005, 109, 1911-1919
1506380 CIFC7 H5 I O2P 1 21/n 14.0567; 5.9409; 30.223
90; 91.019; 90		728.3Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.
On the solid state structure of 4-iodobenzoic acid.
The journal of physical chemistry. A, 2005, 109, 2586-2593
1506381 CIFC7 H5 I O2P 1 21/n 14.0688; 5.9466; 30.253
90; 90.982; 90		731.9Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.
On the solid state structure of 4-iodobenzoic acid.
The journal of physical chemistry. A, 2005, 109, 2586-2593
1506382 CIFC7 H5 I O2P 1 21/n 14.0778; 5.9724; 30.243
90; 90.893; 90		736.5Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.
On the solid state structure of 4-iodobenzoic acid.
The journal of physical chemistry. A, 2005, 109, 2586-2593
1506383 CIFC7 H5 I O2P 1 21/n 14.096; 5.9745; 30.157
90; 90.852; 90		737.9Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.
On the solid state structure of 4-iodobenzoic acid.
The journal of physical chemistry. A, 2005, 109, 2586-2593
1506384 CIFC7 H5 I O2P 1 21/n 14.1049; 5.9933; 30.179
90; 90.878; 90		742.4Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.
On the solid state structure of 4-iodobenzoic acid.
The journal of physical chemistry. A, 2005, 109, 2586-2593
1506385 CIFC7 H5 I O2P 1 21/n 14.1049; 5.9933; 30.179
90; 90.878; 90		742.4Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.
On the solid state structure of 4-iodobenzoic acid.
The journal of physical chemistry. A, 2005, 109, 2586-2593
1506386 CIFC7 H5 I O2P 1 21/n 14.1049; 5.9933; 30.179
90; 90.878; 90		742.4Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.
On the solid state structure of 4-iodobenzoic acid.
The journal of physical chemistry. A, 2005, 109, 2586-2593
1506397 CIFC12 H10 Cl N3 O4P 1 21/c 19.9583; 5.7946; 23.2137
90; 101.697; 90		1311.71Naumov, 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, 2005, 109, 7264-7275
1506398 CIFC9 H13 Cl4 Nb OP -17.0665; 7.1523; 13.3112
76.813; 86.607; 69.37		612.86Lo, 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, 2005, 109, 7073-7087
1506399 CIFC7 H5 B F3 NP n m a17.404; 8.678; 4.856
90; 90; 90		733.4Phillips, 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, 2005, 109, 8199-8208
1506405 CIFC49 H39 B Cu F4 N3 P2P -110.764; 12.387; 16.56
87.73; 76.22; 80.64		2115.9Waterland, 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, 2005, 109, 8826-8833
1506409 CIFC10 H10 N4P 1 21/c 16.67; 11.506; 12.975
90; 114.56; 90		905.7Otsuki, Joe; Suwa, Kazuya; Narutaki, Koichi; Sinha, Chittaranjan; Yoshikawa, Isao; Araki, Koji
Photochromism of 2-(phenylazo)imidazoles.
The journal of physical chemistry. A, 2005, 109, 8064-8069
1506412 CIFC37 H32P -111.272; 14.504; 17.102
84.537; 86.253; 81.33		2747.8Barr, 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, 2005, 109, 11650-11654
1506413 CIFC37 H32P 1 21 112.221; 17.921; 13.524
90; 107.82; 90		2819.8Barr, 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, 2005, 109, 11650-11654
1506414 CIFC12 H7 Br N2 O2P 21 21 217.483; 7.636; 18.212
90; 90; 90		1040.6Kaletas, 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, 2005, 109, 9443-9455
1506415 CIFC36 H51 N7P 1 21/a 19.2709; 32.431; 11.698
90; 110.714; 90		3289.8Moore, 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, 2005, 109, 11715-11723
1507136 CIFC19 H23 N O2P 1 21/c 122.261; 7.709; 20.227
90; 116.454; 90		3108Liu, 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, 2012, 116, 727-737
1507137 CIFC16 H17 N O4 SP 1 21/c 111.466; 15.725; 18.776
90; 119.73; 90		2939.8Liu, 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, 2012, 116, 727-737
1507138 CIFC20 H18 N2 O2P 1 21/c 111.4302; 13.0417; 10.2164
90; 92.823; 90		1521.1Liu, 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, 2012, 116, 727-737
1507139 CIFC22 H18 N2 O3P 1 21/c 113.1252; 7.3464; 17.3911
90; 97.2558; 90		1663.47Liu, 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, 2012, 116, 727-737
1507140 CIFC12 O12 Ru3P 1 21/n 17.9847; 14.6576; 14.3889
90; 100.521; 90		1655.72Farrugia, 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, 2012, 116, 738-746
1508254 CIFC34 H47 N4 O Si1.5P -19.8347; 12.3153; 13.6788
94.438; 108.137; 94.692		1559.87Yang, 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, 2012, 116, 8718-8730
1508255 CIFC100 H110 N16 O3 Si4P -112.9596; 17.7729; 21.9722
78.856; 74.009; 72.145		4597.8Yang, 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, 2012, 116, 8718-8730
1508256 CIFC132 H126 N24 O4 Si5P -114.3609; 19.9352; 21.5817
87.529; 74.499; 76.1		5778Yang, 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, 2012, 116, 8718-8730
1508257 CIFC108 H36 O110 Zn22P m -3 m20.251; 20.251; 20.251
90; 90; 90		8305Larsen, 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, 2012, 116, 7830-7835
1508258 CIFC14 H14 O6C m c a6.749; 26.529; 15.082
90; 90; 90		2700.3Sigalov, 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, 2012, 116, 7718-7725
1508259 CIFC12 H8 Cl2 O4C 1 2/c 120.363; 9.604; 13.438
90; 114.767; 90		2386.3Sigalov, 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, 2012, 116, 7718-7725
1508262 CIFC37 H32 B F4 N2 O1.5P 1 21/n 114.651; 15.895; 27.762
90; 101.73; 90		6330Fortage, 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, 2012, 116, 7880-7891
1508263 CIFC38 H30 F12 N2 P2P -17.925; 16.055; 17.098
114.32; 100.04; 96.16		1912.8Fortage, 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, 2012, 116, 7880-7891
1508540 CIFC21 H26 F3 N OP c c n14.6043; 22.5308; 23.7796
90; 90; 90		7824.6Markle, 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, 2012, 116, 12249-12259
1508541 CIFC21 H29 N OP 1 21/a 110.0062; 11.1917; 16.797
90; 102.784; 90		1834.4Markle, 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, 2012, 116, 12249-12259
1508542 CIFC20 H24 F3 N OP -110.9713; 12.6281; 14.4453
89.791; 97.735; 112.271		1832.8Markle, 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, 2012, 116, 12249-12259
1508543 CIFC20 H27 N OP b c m9.625; 26.794; 6.906
90; 90; 90		1781Markle, 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, 2012, 116, 12249-12259
1508544 CIFC21 H32 N2 OC 1 2/m 118.8396; 6.9526; 14.9354
90; 107.219; 90		1868.6Markle, 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, 2012, 116, 12249-12259
1508545 CIFC19 H24 N2 O3P -16.043; 10.138; 15.059
79.706; 81.949; 76.489		877.9Markle, 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, 2012, 116, 12249-12259
1508821 CIFC26 H20P 16.95; 7.4; 17.571
92.119; 96.424; 90.191		897.4Sonoda, 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, 2013, 117, 566-578
1508822 CIFC26 H20P 1 21 16.556; 7.272; 18.452
90; 90.519; 90		879.7Sonoda, 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, 2013, 117, 566-578
1508825 CIFC17 H11 B Br F2 N OP 1 21/n 18.2591; 12.7538; 14.1802
90; 105.367; 90		1440.27Zakrzewska, 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, 2013, 117, 252-256
1508826 CIFC18 H14 B F2 N O2P 1 21 18.3324; 12.3542; 14.6062
90; 103.868; 90		1459.74Zakrzewska, 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, 2013, 117, 252-256
1508827 CIFC18 H14 B F2 N OP 1 21/n 18.2951; 12.8843; 13.5914
90; 103.305; 90		1413.61Zakrzewska, 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, 2013, 117, 252-256
1508828 CIFC18 H11 B F5 N OP -17.7839; 8.172; 12.735
77.081; 80.031; 76.88		762.54Zakrzewska, 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, 2013, 117, 252-256
1508829 CIFC18 H14 B F2 N OP 1 21/c 17.1119; 14.2344; 14.2595
90; 100.811; 90		1417.92Zakrzewska, 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, 2013, 117, 252-256

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