Information card for entry 7202469

Structure parameters

• Common name: chloranil
• Chemical name: chloranil
• Formula: C6 Cl4 O2
• Calculated formula: C6 Cl4 O2
• SMILES: C1(=C(C(=O)C(=C(C1=O)Cl)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: 8.5745 ± 0.0008 Å
• b: 5.6898 ± 0.0005 Å
• c: 8.7004 ± 0.0008 Å
• α: 90°
• β: 105.952 ± 0.008°
• γ: 90°
• Cell volume: 408.12 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.0137
• Weighted residual factors for all reflections included in the refinement: 0.0162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.77
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No