Information card for entry 7241362

Structure parameters

• Formula: C7 H10 B11 Br6 S4
• Calculated formula: C7 H10 B11 Br6 S4
• Title of publication: Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.
• Authors of publication: Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 43
• Pages of publication: 25054 - 25065
• a: 8.1423 ± 0.0006 Å
• b: 13.7726 ± 0.001 Å
• c: 10.2776 ± 0.0007 Å
• α: 90°
• β: 92.209 ± 0.003°
• γ: 90°
• Cell volume: 1151.68 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No