Information card for entry 4023364

Structure parameters

• Formula: C81.5 H19 N O S
• Calculated formula: C81.5 H19 N O S
• Title of publication: Synthesis and Identification of Heterocyclic Derivatives of Fullerene C~60~: Unexpected Reaction of Anionic C~60~ with Benzonitrile
• Authors of publication: Min Zheng; Fang-fang Li; Ling Ni; Wei-wei Yang; Xiang Gao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3159 - 3168
• a: 9.9186 ± 0.0008 Å
• b: 12.4763 ± 0.001 Å
• c: 18.4869 ± 0.0014 Å
• α: 93.812 ± 0.002°
• β: 104.287 ± 0.002°
• γ: 95.025 ± 0.002°
• Cell volume: 2199.2 ± 0.3 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 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: 0.1258
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No