Information card for entry 2311598

Structure parameters

• Chemical name: 4,4'-Bis(4-bromophenyl)-1,1',3,3'-tetrathiafulvalene
• Formula: C18 H10 Br2 S4
• Calculated formula: C18 H10 Br2 S4
• SMILES: C1(=C\2SC=C(S2)c2ccc(Br)cc2)\SC(=CS1)c1ccc(cc1)Br
• Title of publication: Crystal structure of 4,4'-bis-(4-bromo-phen-yl)-1,1',3,3'-tetra-thia-fulvalene.
• Authors of publication: Rigin, Sergei; Fonari, Marina
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2019
• Journal volume: 75
• Journal issue: Pt 8
• Pages of publication: 1195 - 1198
• a: 7.5981 ± 0.0006 Å
• b: 37.411 ± 0.003 Å
• c: 6.1991 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1762.1 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 39
• Hermann-Mauguin space group symbol: A e m 2
• Hall space group symbol: A 2 -2b
• Residual factor for all reflections: 0.0182
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No