Information card for entry 2104961

Structure parameters

• Common name: bis-tetrathiafulvalene p-bromanil
• Formula: C18 H8 Br4 O2 S8
• Calculated formula: C18 H8 Br4 O2 S8
• SMILES: C1=CS/C(=C\2/SC=CS2)/S1.C1=CS/C(=C\2/SC=CS2)/S1.BrC1=C(Br)C(=O)C(=C(C1=O)Br)Br
• Title of publication: Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)~2~-BA
• Authors of publication: García-Orduña, Pilar; Dahaoui, Slimane; Lecomte, Claude
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: 244 - 249
• a: 10.3653 ± 0.0007 Å
• b: 11.7998 ± 0.0007 Å
• c: 11.0749 ± 0.0007 Å
• α: 90°
• β: 110.217 ± 0.006°
• γ: 90°
• Cell volume: 1271.1 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes