Information card for entry 1515074

Structure parameters

• Formula: C48 H32
• Calculated formula: C48 H32
• SMILES: c1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(c3ccc(c4ccc(c5ccc2cc5)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: 12.9325 ± 0.0002 Å
• b: 8.0103 ± 0.0001 Å
• c: 19.3676 ± 0.0003 Å
• α: 90°
• β: 105.363 ± 0.001°
• γ: 90°
• Cell volume: 1934.66 ± 0.05 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No