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Information card for entry 7202466
Preview
Coordinates | 7202466.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Tetrathiafulvalene-p-chloranil |
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Chemical name | Tetrathiafulvalene-p-chloranil |
Formula | C12 H4 Cl4 O2 S4 |
Calculated formula | C12 H4 Cl4 O2 S4 |
SMILES | S1C=CSC1=C1SC=CS1.C1(=O)C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl |
Title of publication | On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA |
Authors of publication | Pilar García; Slimane Dahaoui; Claudine Katan; Mohamed Souhassou; Claude Lecomte |
Journal of publication | Faraday Discussions |
Year of publication | 2007 |
Journal volume | 135 |
Pages of publication | 217 |
a | 7.2297 ± 0.0005 Å |
b | 7.5933 ± 0.0005 Å |
c | 14.498 ± 0.0009 Å |
α | 90° |
β | 99.15 ± 0.03° |
γ | 90° |
Cell volume | 785.77 ± 0.11 Å3 |
Cell temperature | 105 ± 2 K |
Ambient diffraction temperature | 105 ± 2 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 all reflections | 0.0286 |
Residual factor for significantly intense reflections | 0.0141 |
Weighted residual factors for significantly intense reflections | 0.0187 |
Weighted residual factors for all reflections included in the refinement | 0.0257 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.87 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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