Crystallography Open Database

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1544125 CIFC38 H28 Fe N10 S2P 1 21/c 115.0676; 14.4217; 16.8187
90; 92.929; 90
3649.9Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.
Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.
Physical chemistry chemical physics : PCCP, 2016, 18, 28307-28315
1544126 CIFC38 H28 Fe N10 S2P 1 21/c 115.1045; 14.4584; 16.9678
90; 93.103; 90
3700.1Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.
Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.
Physical chemistry chemical physics : PCCP, 2016, 18, 28307-28315
1544127 CIFC38 H28 Fe N10 S2P 1 21/c 115.1063; 14.4809; 16.9914
90; 93.085; 90
3711.5Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.
Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.
Physical chemistry chemical physics : PCCP, 2016, 18, 28307-28315
1544128 CIFC38 H28 Fe N10 S2P 1 21/c 115.0902; 14.4342; 16.9112
90; 93.056; 90
3678.3Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.
Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.
Physical chemistry chemical physics : PCCP, 2016, 18, 28307-28315
1544129 CIFC38 H28 Fe N10 S2P 1 21/c 115.1127; 14.4897; 16.9969
90; 93.083; 90
3716.6Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.
Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.
Physical chemistry chemical physics : PCCP, 2016, 18, 28307-28315
1544130 CIFC38 H28 Fe N10 S2P 1 21/c 115.0573; 14.42; 16.7947
90; 92.889; 90
3641.9Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.
Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.
Physical chemistry chemical physics : PCCP, 2016, 18, 28307-28315
1544131 CIFC38 H28 Fe N10 S2P 1 21/c 115.0961; 14.4493; 16.955
90; 93.099; 90
3693Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.
Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.
Physical chemistry chemical physics : PCCP, 2016, 18, 28307-28315
1544132 CIFC38 H28 Fe N10 S2P 1 21/c 115.1081; 14.4721; 16.9844
90; 93.095; 90
3708.2Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.
Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.
Physical chemistry chemical physics : PCCP, 2016, 18, 28307-28315
1544133 CIFC38 H28 Fe N10 S2P 1 21/c 115.0713; 14.4223; 16.8453
90; 92.962; 90
3656.7Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.
Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.
Physical chemistry chemical physics : PCCP, 2016, 18, 28307-28315
1544134 CIFC38 H28 Fe N10 S2P 1 21/c 115.1186; 14.5293; 17.0171
90; 93.012; 90
3732.9Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.
Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.
Physical chemistry chemical physics : PCCP, 2016, 18, 28307-28315
1550826 CIFC40 H34 Cl3 N3 O9P -112.7636; 13.1274; 14.2142
81.027; 74.327; 61.269
2009.81Kielesiński, Łukasz; Morawski, Olaf W.; Sobolewski, Andrzej L.; Gryko, Daniel T.
The synthesis and photophysical properties of tris-coumarins.
Physical chemistry chemical physics : PCCP, 2019, 21, 8314-8325
7202767 CIFC19 H13 N5 O12P n a 216.86; 13.404; 22.474
90; 90; 90
2066.5Balevicius, Vytautas; Bariseviciute, Ruta; Aidas, Kestutis; Svoboda, Ingrid; Ehrenberg, Helmut; Fuess, Hartmut
Proton transfer in hydrogen-bonded pyridine/acid systems: the role of higher aggregation.
Physical chemistry chemical physics : PCCP, 2007, 9, 3181-3189
7202841 CIFC2 H7 N O3 SP 1 21/c 15.2737; 11.658; 7.7995
90; 94.07; 90
478.31Beukes, J. A.; Mo, F.; van Beek, W.
X-Ray induced radiation damage in taurine: a combined X-ray diffraction and Raman study.
Physical chemistry chemical physics : PCCP, 2007, 9, 4709-4720
7202842 CIFC2 H7 N O3 SP 1 21/c 15.2815; 11.644; 7.9276
90; 94.09; 90
486.29Beukes, J. A.; Mo, F.; van Beek, W.
X-Ray induced radiation damage in taurine: a combined X-ray diffraction and Raman study.
Physical chemistry chemical physics : PCCP, 2007, 9, 4709-4720
7203146 CIFC23.33 H21.33 Cl0.67 I O0.33 PP 1 21/n 110.636; 17.24; 34.915
90; 96.66; 90
6359Adkine, Prashant; Cantat, Thibault; Deschamps, Eliane; Ricard, Louis; Mézailles, Nicolas; Le Floch, Pascal; Geoffroy, Michel
EPR and DFT studies of the one-electron reduction product of phospholium cations.
Physical chemistry chemical physics : PCCP, 2006, 8, 862-868
7203147 CIFC13 H18 I O PP b c a14.354; 11.207; 17.548
90; 90; 90
2822.9Adkine, Prashant; Cantat, Thibault; Deschamps, Eliane; Ricard, Louis; Mézailles, Nicolas; Le Floch, Pascal; Geoffroy, Michel
EPR and DFT studies of the one-electron reduction product of phospholium cations.
Physical chemistry chemical physics : PCCP, 2006, 8, 862-868
7203148 CIFC20 H18 Cl2 I PP 1 21/n 119.007; 10.697; 20.438
90; 104.57; 90
4021.8Adkine, Prashant; Cantat, Thibault; Deschamps, Eliane; Ricard, Louis; Mézailles, Nicolas; Le Floch, Pascal; Geoffroy, Michel
EPR and DFT studies of the one-electron reduction product of phospholium cations.
Physical chemistry chemical physics : PCCP, 2006, 8, 862-868
7203250 CIFC44 H32 F6 N4 O4 S4I 1 2 116.2521; 16.252; 15.5357
90; 90; 90
4103.4Brückner, Christian; Foss, Paul C. D.; Sullivan, James O.; Pelto, Ryan; Zeller, Matthias; Birge, Robert R.; Crundwell, Guy
Origin of the bathochromically shifted optical spectra of meso-tetrathien-2'- and 3'-ylporphyrins as compared to meso-tetraphenylporphyrin.
Physical chemistry chemical physics : PCCP, 2006, 8, 2402-2412
7203823 CIFC26 H20 O2P 1 21/a 113.848; 9.052; 17.146
90; 114.32; 90
1959Pedro D. Vaz; Mariela Nolasco; Nelson Fonseca; Ana M. Amado; António M. Amorim da Costa; Vitor Félix; Michael G. B. Drew; Brian J. Goodfellow; Paulo J. A. Ribeiro-Claro
C-H...O hydrogen bonding in 4-phenyl-benzaldehyde: a comprehensive crystallographic, spectroscopic and computational study.
Physical chemistry chemical physics : PCCP, 2005, 7, 3027-3034
7205528 CIFC19 H24 N5 O40 P W12C 1 2/c 123.5058; 14.3158; 16.6984
90; 119.933; 90
4869.6Pichon, Céline; Mialane, Pierre; Marrot, Jérôme; Binet, Claude; Vimont, Alexandre; Travert, Arnaud; Lavalley, Jean-Claude
Combined XRD and infrared studies of pyridinium species in (PyH)(3)[PW(12)O(40)] single crystals.
Physical chemistry chemical physics : PCCP, 2011, 13, 322-327
7205529 CIFC15 H18 N3 O40 P W12P 1 21/n 112.216; 14.035; 12.988
90; 98.045; 90
2204.9Pichon, Céline; Mialane, Pierre; Marrot, Jérôme; Binet, Claude; Vimont, Alexandre; Travert, Arnaud; Lavalley, Jean-Claude
Combined XRD and infrared studies of pyridinium species in (PyH)(3)[PW(12)O(40)] single crystals.
Physical chemistry chemical physics : PCCP, 2011, 13, 322-327
7205530 CIFC13 H6 N4 O4 S4P 1 21/n 112.8201; 16.9483; 14.7822
90; 90.024; 90
3211.9Berionni, Guillaume; Gonçalves, Anne-Marie; Mathieu, Charles; Devic, Thomas; Etchéberry, Arnaud; Goumont, Régis
Electrochemical and spectrophotometrical investigation of the electron-accepting strength of organic superelectrophiles: X-ray structure of their charge transfer complexes with tetrathiafulvalene.
Physical chemistry chemical physics : PCCP, 2011, 13, 2857-2869
7205531 CIFC12 H5 N5 O2 S6P -17.5426; 9.0675; 13.3535
75.171; 76.615; 73.739
834.88Berionni, Guillaume; Gonçalves, Anne-Marie; Mathieu, Charles; Devic, Thomas; Etchéberry, Arnaud; Goumont, Régis
Electrochemical and spectrophotometrical investigation of the electron-accepting strength of organic superelectrophiles: X-ray structure of their charge transfer complexes with tetrathiafulvalene.
Physical chemistry chemical physics : PCCP, 2011, 13, 2857-2869
7205532 CIFC7 H2 N4 O4P 1 21/c 19.8632; 8.1924; 10.8
90; 111.484; 90
812Berionni, Guillaume; Gonçalves, Anne-Marie; Mathieu, Charles; Devic, Thomas; Etchéberry, Arnaud; Goumont, Régis
Electrochemical and spectrophotometrical investigation of the electron-accepting strength of organic superelectrophiles: X-ray structure of their charge transfer complexes with tetrathiafulvalene.
Physical chemistry chemical physics : PCCP, 2011, 13, 2857-2869
7205533 CIFC27 H15 N6 S6P 1 21/c 15.8286; 22.7537; 19.7775
90; 94.418; 90
2615.14Kurach, Ewa; Djurado, David; Rimarčik, Jan; Kornet, Aleksandra; Wlostowski, Marek; Lukeš, Vladimir; Pécaut, Jacques; Zagorska, Malgorzata; Pron, Adam
Effect of substituents on redox, spectroscopic and structural properties of conjugated diaryltetrazines-a combined experimental and theoretical study.
Physical chemistry chemical physics : PCCP, 2011, 13, 2690-2700
7205534 CIFC14 H14 O3P 1 21 17.7354; 5.7181; 13.3641
90; 93.737; 90
589.86King, Matthew D.; Buchanan, William D.; Korter, Timothy M.
Application of London-type dispersion corrections to the solid-state density functional theory simulation of the terahertz spectra of crystalline pharmaceuticals.
Physical chemistry chemical physics : PCCP, 2011, 13, 4250-4259
7205897 CIFC15 H8 Ba O6P 16.7676; 7.2311; 14.1591
82.763; 84.102; 66.047
627.17Furman, Joshua D.; Melot, Brent C.; Teat, Simon J.; Mikhailovsky, Alexander A.; Cheetham, Anthony K.
Towards enhanced ligand-centred photoluminescence in inorganic-organic frameworks for solid state lighting.
Physical chemistry chemical physics : PCCP, 2011, 13, 7622-7629
7205898 CIFC15 H12 Cd O8P 1 21/c 17.7123; 28.5057; 6.6459
90; 105.05; 90
1410.95Furman, Joshua D.; Melot, Brent C.; Teat, Simon J.; Mikhailovsky, Alexander A.; Cheetham, Anthony K.
Towards enhanced ligand-centred photoluminescence in inorganic-organic frameworks for solid state lighting.
Physical chemistry chemical physics : PCCP, 2011, 13, 7622-7629
7205899 CIFC15 H10 Mn O7C 1 2/c 126.943; 7.2476; 6.9261
90; 97.703; 90
1340.27Furman, Joshua D.; Melot, Brent C.; Teat, Simon J.; Mikhailovsky, Alexander A.; Cheetham, Anthony K.
Towards enhanced ligand-centred photoluminescence in inorganic-organic frameworks for solid state lighting.
Physical chemistry chemical physics : PCCP, 2011, 13, 7622-7629
7205900 CIFC18 H26 Ni2 Si2C 1 2/c 118.1708; 6.5265; 17.4683
90; 116.771; 90
1849.55Kamiński, Radosław; Herbaczyńska, Beata; Srebro, Monika; Pietrzykowski, Antoni; Michalak, Artur; Jerzykiewicz, Lucjan B.; Woźniak, Krzysztof
On the nature of NiNi interaction in a model dimeric Ni complex.
Physical chemistry chemical physics : PCCP, 2011, 13, 10280-10284
7205901 CIFC57 H70 N6 O20P -111.932; 16.268; 16.358
77.24; 72.99; 72.58
2866Nowicka, Katarzyna; Bujacz, Anna; Paluch, Piotr; Sobczuk, Adam; Jeziorna, Agata; Ciesielski, Włodzimierz; Bujacz, Grzegorz D.; Jurczak, Janusz; Potrzebowski, Marek J.
Study of host-guest interactions in benzodiazacoronands by means of solid state NMR spectroscopy, X-ray diffraction and quantum mechanical computations.
Physical chemistry chemical physics : PCCP, 2011, 13, 6423-6433
7205902 CIFC108 H118 N12 O33P 1 21/n 116.375; 27.574; 23.898
90; 109.868; 90
10148Nowicka, Katarzyna; Bujacz, Anna; Paluch, Piotr; Sobczuk, Adam; Jeziorna, Agata; Ciesielski, Włodzimierz; Bujacz, Grzegorz D.; Jurczak, Janusz; Potrzebowski, Marek J.
Study of host-guest interactions in benzodiazacoronands by means of solid state NMR spectroscopy, X-ray diffraction and quantum mechanical computations.
Physical chemistry chemical physics : PCCP, 2011, 13, 6423-6433
7205903 CIFC34 H37 N3 O8P 1 21/c 113.471; 18.802; 12.373
90; 95.42; 90
3119.8Nowicka, Katarzyna; Bujacz, Anna; Paluch, Piotr; Sobczuk, Adam; Jeziorna, Agata; Ciesielski, Włodzimierz; Bujacz, Grzegorz D.; Jurczak, Janusz; Potrzebowski, Marek J.
Study of host-guest interactions in benzodiazacoronands by means of solid state NMR spectroscopy, X-ray diffraction and quantum mechanical computations.
Physical chemistry chemical physics : PCCP, 2011, 13, 6423-6433
7205904 CIFC99 H99 Bi8 I33 N18P n m a24.862; 31.758; 20.555
90; 90; 90
16230Chen, Yang; Yang, Zhou; Wu, Xin-Yi; Ni, Chun-Yan; Ren, Zhi-Gang; Wang, Hui-Fang; Lang, Jian-Ping
Iodobismuthates with N-alkyl- or N,N'-dialkyl-4,4'-bipyridinium: syntheses, structures and dielectric properties.
Physical chemistry chemical physics : PCCP, 2011, 13, 5659-5667
7205905 CIFC36 H39 Bi2.67 I11 N6P n m a8.4498; 31.165; 21.534
90; 90; 90
5670.7Chen, Yang; Yang, Zhou; Wu, Xin-Yi; Ni, Chun-Yan; Ren, Zhi-Gang; Wang, Hui-Fang; Lang, Jian-Ping
Iodobismuthates with N-alkyl- or N,N'-dialkyl-4,4'-bipyridinium: syntheses, structures and dielectric properties.
Physical chemistry chemical physics : PCCP, 2011, 13, 5659-5667
7205906 CIFC14 H18 Bi2 I8 N2P b c a20.254; 11.741; 25.352
90; 90; 90
6029Chen, Yang; Yang, Zhou; Wu, Xin-Yi; Ni, Chun-Yan; Ren, Zhi-Gang; Wang, Hui-Fang; Lang, Jian-Ping
Iodobismuthates with N-alkyl- or N,N'-dialkyl-4,4'-bipyridinium: syntheses, structures and dielectric properties.
Physical chemistry chemical physics : PCCP, 2011, 13, 5659-5667
7206030 CIFC96 H216 Mo24 N6 O79 S2P 1 21/n 122.2013; 30.4426; 24.1244
90; 91.274; 90
16300.8Tsunashima, Ryo; Long, De-Liang; Endo, Toru; Noro, Shin-ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi; Cabrera, Raul Quesada; McMillan, Paul F.; Kögerler, Paul; Cronin, Leroy
Exploring the thermochromism of sulfite-embedded polyoxometalate capsules.
Physical chemistry chemical physics : PCCP, 2011, 13, 7295-7297
7206031 CIFC96 H216 Mo24 N6 O79 S2P 1 21/n 122.0259; 29.9732; 23.9492
90; 90.628; 90
15810Tsunashima, Ryo; Long, De-Liang; Endo, Toru; Noro, Shin-ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi; Cabrera, Raul Quesada; McMillan, Paul F.; Kögerler, Paul; Cronin, Leroy
Exploring the thermochromism of sulfite-embedded polyoxometalate capsules.
Physical chemistry chemical physics : PCCP, 2011, 13, 7295-7297
7206032 CIFC16 H22 Cu I3 N2P 1 21/c 112.469; 11.529; 14.906
90; 91.38; 90
2142.2Chen, Yang; Yang, Zhou; Wu, Xin-Yi; Ni, Chun-Yan; Ren, Zhi-Gang; Lang, Jian-Ping
Dielectric anisotropy of the single crystal of isopropylviologen copper(i) triiodide.
Physical chemistry chemical physics : PCCP, 2011, 13, 10781-10786
7206161 CIFC H2 OP -4 21 c8.7411; 8.7411; 4.474
90; 90; 90
341.84Thakur, Tejender S.; Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Desiraju, Gautam R.
Nature and strength of C-HO interactions involving formyl hydrogen atoms: computational and experimental studies of small aldehydes.
Physical chemistry chemical physics : PCCP, 2011, 13, 14076-14091
7206162 CIFC2 H5 N OP 1 21/c 18.7855; 8.5307; 8.6148
90; 90.207; 90
645.64Thakur, Tejender S.; Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Desiraju, Gautam R.
Nature and strength of C-HO interactions involving formyl hydrogen atoms: computational and experimental studies of small aldehydes.
Physical chemistry chemical physics : PCCP, 2011, 13, 14076-14091
7206163 CIFC3 H4 OP b c a7.134; 9.694; 9.93
90; 90; 90
686.7Thakur, Tejender S.; Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Desiraju, Gautam R.
Nature and strength of C-HO interactions involving formyl hydrogen atoms: computational and experimental studies of small aldehydes.
Physical chemistry chemical physics : PCCP, 2011, 13, 14076-14091
7206343 CIFC17 H18 N2 O2 SP -17.4105; 8.9753; 12.2407
94.259; 94.526; 100.2
795.54Cruz-Cabeza, Aurora J; Day, Graeme M.; Jones, William
Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.
Physical chemistry chemical physics : PCCP, 2011, 13, 12808-12816
7206344 CIFC17 H18 N2 O2 SP -17.3605; 8.9292; 12.2136
94.491; 94.715; 100.07
784.16Cruz-Cabeza, Aurora J; Day, Graeme M.; Jones, William
Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.
Physical chemistry chemical physics : PCCP, 2011, 13, 12808-12816
7206346 CIFC17 H18 N2 O2 SP -18.8708; 12.1901; 14.6128
94.97; 100.217; 95.036
1540.67Cruz-Cabeza, Aurora J; Day, Graeme M.; Jones, William
Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.
Physical chemistry chemical physics : PCCP, 2011, 13, 12808-12816
7206347 CIFC17 H18 N2 O3 SP 1 21/n 110.6987; 12.4986; 11.9748
90; 91.067; 90
1600.98Cruz-Cabeza, Aurora J; Day, Graeme M.; Jones, William
Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.
Physical chemistry chemical physics : PCCP, 2011, 13, 12808-12816
7206434 CIFC14 H10 N4P -16.7837; 8.7711; 10.7042
75.951; 71.904; 77.94
581.1Standara, Stanislav; Bouzková, Kateřina; Straka, Michal; Zacharová, Zuzana; Hocek, Michal; Marek, Jaromír; Marek, Radek
Interpretation of substituent effects on (13)C and (15)N NMR chemical shifts in 6-substituted purines.
Physical chemistry chemical physics : PCCP, 2011, 13, 15854-15864
7206435 CIFC13 H9 N5P 21 21 214.9475; 10.0332; 21.929
90; 90; 90
1088.5Standara, Stanislav; Bouzková, Kateřina; Straka, Michal; Zacharová, Zuzana; Hocek, Michal; Marek, Jaromír; Marek, Radek
Interpretation of substituent effects on (13)C and (15)N NMR chemical shifts in 6-substituted purines.
Physical chemistry chemical physics : PCCP, 2011, 13, 15854-15864
7206436 CIFC13 H13 N5C 1 2/c 121.133; 8.8277; 13.0345
90; 96.616; 90
2415.5Standara, Stanislav; Bouzková, Kateřina; Straka, Michal; Zacharová, Zuzana; Hocek, Michal; Marek, Jaromír; Marek, Radek
Interpretation of substituent effects on (13)C and (15)N NMR chemical shifts in 6-substituted purines.
Physical chemistry chemical physics : PCCP, 2011, 13, 15854-15864
7206437 CIFC15 H15 N2.5 O0.5P 1 21/c 16.3306; 20.0666; 9.8174
90; 106.713; 90
1194.46Dutta, Arpan; Jana, Atish Dipankar; Gangopadhyay, Sumana; Das, Kalyan Kumar; Marek, Jaromir; Marek, Radek; Brus, Jiri; Ali, Mahammad
Unprecedented ππ interaction between an aromatic ring and a pseudo-aromatic ring formed through intramolecular H-bonding in a bidentate Schiff base ligand: crystal structure and DFT calculations.
Physical chemistry chemical physics : PCCP, 2011, 13, 15845-15853

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