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Information card for entry 7108213
Preview
Coordinates | 7108213.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H18 F8 N11 S8 |
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Calculated formula | C48 H18 F8 N11 S8 |
SMILES | S1C=CSC1=C1SC=C(S1)c1cc[nH+]cc1.S1C=CSC1=C1SC=C(S1)c1ccncc1.FC1C(=C(C#N)C#N)C(F)=C(F)C(C=1F)=C(C#N)C#N.FC1C(=C(C#N)C#N)C(F)=C(F)C(C=1F)=C(C#N)C#N.N#CC |
Title of publication | Charge-order driven proton arrangement in a hydrogen-bonded charge-transfer complex based on a pyridyl-substituted TTF derivative |
Authors of publication | Sang Chul Lee; Akira Ueda; Hiromichi Kamo; Kazuyuki Takahashi; Mikio Uruichi; Kaoru Yamamoto; Kyuya Yakushi; Akiko Nakao; Reiji Kumai; Kensuke Kobayashi; Hironori Nakao; Youichi Murakami; Hatsumi Mori |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 8673 |
a | 22.0041 ± 0.0004 Å |
b | 7.0211 ± 0.0004 Å |
c | 31.0684 ± 0.0007 Å |
α | 90° |
β | 95.8755 ± 0.0007° |
γ | 90° |
Cell volume | 4774.6 ± 0.3 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for significantly intense reflections | 0.0436 |
Weighted residual factors for all reflections included in the refinement | 0.1438 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
Diffraction radiation wavelength | 1 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7108213.html
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