Information card for entry 7211459

Structure parameters

• Formula: C100 H74 B2 F48 Se12
• Calculated formula: C100 H74 B2 F48 Se12
• Title of publication: π-Bonded molecular wires: self-assembly of mixed-valence cation-radical stacks within the nanochannels formed by inert tetrakis[3,5-bis(trifluoromethyl)phenyl]borate anions
• Authors of publication: Rosokha, Sergiy V.; Stern, Charlotte L.; Ritzert, Jeremy T.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 48
• Pages of publication: 10638
• a: 15.8147 ± 0.0005 Å
• b: 18.6849 ± 0.0006 Å
• c: 21.3439 ± 0.0007 Å
• α: 75.3559 ± 0.0015°
• β: 88.6776 ± 0.0015°
• γ: 68.4075 ± 0.0014°
• Cell volume: 5656.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No