Information card for entry 1545748

Structure parameters

• Formula: C220 H150
• Calculated formula: C220 H150
• SMILES: c1c2cc3cc1c1cc4cc(c1)c1cc5c6cc(c7cc(c8cc(cc3c8)c3cc(c8cc(c9cc%10c%11cc(c%12cc%13c%14cc4cc(c%14)c4cc(c%14cc(c%15cc(c(c5)c1)cc(c%15)C(C)(C)C)cc(c%14)C(C)(C)C)cc(c4)c1cc(cc(c1)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)c1cc(c(c%13)c%12)cc(c1)c1cc(cc(c1)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)c(c%10)c9)cc2c%11)cc(c8)C(C)(C)C)cc(c3)C(C)(C)C)cc(c7)C(C)(C)C)cc(c6)C(C)(C)C.c12c3c4c5c6c7c3c3c2c2c8c9c1c1c%10c%11c%12c(c41)c5c1c4c%12c5c%11c%11c(c%12c8c8c2c2c3c3c7c7c6c1c1c4c4c5c5c%11c%12c6c8c8c%11c6c5c4c4c%11c(c3c28)c7c14)c9%10
• Title of publication: Entropy-Driven Ball-in-Bowl Assembly of Fullerene and Geodesic Phenylene Bowl
• Authors of publication: Ikemoto, Koki; Kobayashi, Ryo; Sato, Sota; Isobe, Hiroyuki
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 15.2965 ± 0.0008 Å
• b: 29.0416 ± 0.0011 Å
• c: 42.143 ± 0.004 Å
• α: 90°
• β: 94.486 ± 0.007°
• γ: 90°
• Cell volume: 18664 ± 2 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 2
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.1422
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.2313
• Weighted residual factors for all reflections included in the refinement: 0.2666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.9 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No