Information card for entry 1515075

Structure parameters

• Formula: C60 H40
• Calculated formula: C60 H40
• SMILES: c1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(c3ccc(c4ccc(c5ccc(c6ccc2cc6)cc5)cc4)cc3)cc1
• Title of publication: Gram-scale synthesis and crystal structures of [8]- and [10]CPP, and the solid-state structure of C60@[10]CPP
• Authors of publication: Xia, Jianlong; Bacon, Jeffrey W.; Jasti, Ramesh
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 3018
• a: 15.9075 ± 0.0004 Å
• b: 8.1405 ± 0.0002 Å
• c: 20.7418 ± 0.0006 Å
• α: 90°
• β: 108.655 ± 0.002°
• γ: 90°
• Cell volume: 2544.84 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No