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Information card for entry 7202468
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Coordinates | 7202468.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Tetrathiafulvalene |
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Chemical name | Tetrathiafulvalene |
Formula | C6 H4 S4 |
Calculated formula | C6 H4 S4 |
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 | 8.3101 ± 0.0003 Å |
b | 12.78 ± 0.0003 Å |
c | 7.9582 ± 0.0001 Å |
α | 99.627 ± 0.003° |
β | 95.906 ± 0.003° |
γ | 101.083 ± 0.003° |
Cell volume | 809.74 ± 0.04 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.074 |
Residual factor for significantly intense reflections | 0.0142 |
Weighted residual factors for significantly intense reflections | 0.0112 |
Weighted residual factors for all reflections included in the refinement | 0.019 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7202468.html
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structural data.