Information card for entry 7241363

Structure parameters

• Formula: C85 H50 B2 Cl2 F48 Se8
• Calculated formula: C85 H50 B2 Cl2 F48 Se8
• 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: 13.8745 ± 0.0009 Å
• b: 14.2009 ± 0.0008 Å
• c: 26.1484 ± 0.0015 Å
• α: 93.003 ± 0.002°
• β: 99.251 ± 0.002°
• γ: 106.843 ± 0.002°
• Cell volume: 4840.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No