Information card for entry 1553184

Structure parameters

• Formula: C76 H19 N3 O5
• Calculated formula: C76 H19 N3 O5
• SMILES: c1(ccc(cc1)C(C)(C)C)N=C1c2c(C3=C1[C@]1(c4c5[C@@]3(c3c6C(=O)c7c8C(=O)c9c%10C(=O)c%11c1c1c4c4c%12c5c3c3c5c6c7c6c7c8c9c8c9c%10c%11c%10c1c1c4c4c%12c3c3c5c6c5c7c8c6c9c%10c1c1c6c5c3c41)O)O)nc1c(cccc1)n2.c1(ccc(cc1)C(C)(C)C)N=C1c2c(C3=C1[C@@]1(c4c5[C@]3(c3c6C(=O)c7c8C(=O)c9c%10C(=O)c%11c1c1c4c4c%12c5c3c3c5c6c7c6c7c8c9c8c9c%10c%11c%10c1c1c4c4c%12c3c3c5c6c5c7c8c6c9c%10c1c1c6c5c3c41)O)O)nc1c(cccc1)n2
• 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: 13.06 ± 0.0008 Å
• b: 13.2703 ± 0.0007 Å
• c: 29.7423 ± 0.0018 Å
• α: 90°
• β: 95.06 ± 0.006°
• γ: 90°
• Cell volume: 5134.6 ± 0.5 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1583
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No