Information card for entry 7241368

Structure parameters

• Formula: C70 H146 B33 Cl2 Se12
• Calculated formula: C70 H146 B33 Cl2 Se12
• 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: 9.1263 ± 0.0013 Å
• b: 74.893 ± 0.011 Å
• c: 15.658 ± 0.002 Å
• α: 90°
• β: 104.505 ± 0.01°
• γ: 90°
• Cell volume: 10361 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No