Information card for entry 7202467

Structure parameters

• Common name: tetrathiafulvalene-p-chloranil
• 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(Cl)C(=O)C(=C1Cl)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: 7.1999 ± 0.001 Å
• b: 7.5556 ± 0.0009 Å
• c: 14.4798 ± 0.001 Å
• α: 90°
• β: 98.511 ± 0.01°
• γ: 90°
• Cell volume: 779.02 ± 0.15 ų
• Cell temperature: 15 ± 2 K
• Ambient diffraction temperature: 15 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1 (a,b+1/4,c)
• Hall space group symbol: P -2yabc
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0152
• Weighted residual factors for significantly intense reflections: 0.0138
• Weighted residual factors for all reflections included in the refinement: 0.0201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.75
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No