Information card for entry 1553185

Structure parameters

• Formula: C82 H27 N5 O5
• Calculated formula: C82 H27 N5 O5
• SMILES: C12(C3=C(C4(c5c1c1c6c2c2C(=O)c7c8C9%10C%11(C%12C(c%13c4c4c5c5c1c1c%14c6c6c2c7c2c7c8c%11c8c%11c%12c%13c%12c4c4c5c1c1c5c%14c6c2c2c7c8c6c%11c%12c4c1c6c52)(O%10)O)Nc1c(cccc1)N9)O)/C(c1c3nc2c(cccc2)n1)=N/c1ccc(cc1)C(C)(C)C)O
• Title of publication: Open-cage fullerene with a stopper acts as a molecular vial for a single water molecule
• Authors of publication: Xu, Liang; Liang, Sisi; Sun, Jiahao; Gan, Liangbing
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 1500
• a: 17.987 ± 0.003 Å
• b: 18.451 ± 0.004 Å
• c: 19.171 ± 0.004 Å
• α: 90°
• β: 117.87 ± 0.02°
• γ: 90°
• Cell volume: 5624 ± 2 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 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: 0.2279
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.2221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No