Information card for entry 7117251

Structure parameters

• Formula: C79 H21 Cl2 N
• Calculated formula: C79 H21 Cl2 N
• Title of publication: One-pot selective synthesis of a fullerene bisadduct for organic solar cell applications
• Authors of publication: Bolong Zhang; Jegadesan Subbiah; Yu-Ying Lai; Jonathan M. White; David J. Jones; Wallace W. H. Wong
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 9837
• a: 10.4764 ± 0.0003 Å
• b: 25.5317 ± 0.0006 Å
• c: 16.5265 ± 0.0005 Å
• α: 90°
• β: 102.296 ± 0.003°
• γ: 90°
• Cell volume: 4319.1 ± 0.2 ų
• Cell temperature: 130.01 ± 0.1 K
• Ambient diffraction temperature: 130.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.117
• Residual factor for significantly intense reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.2847
• Weighted residual factors for all reflections included in the refinement: 0.2953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No