Information card for entry 1514420

Structure parameters

• Formula: C68 H9 N O7
• Calculated formula: C68 H9 N O7
• SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)c2c(C1=O)c1c3c4c2c2c5c4c4c6c3c3c1c1C(=O)c7c8c1c1c3c3c6c6c4c4c5c5c9c2C(=O)c2c9c9c%10c5c4c4c6c5c3c1c1c8c3c6c7C(=O)c2c6c9c2c%10c4c5c1c32
• Title of publication: Molecular containers with a dynamic orifice: open-cage fullerenes capable of encapsulating either H2O or H2 under mild conditions
• Authors of publication: Yu, Yuming; Shi, Lijun; Yang, Dazhi; Gan, Liangbing
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 814
• a: 19.163 ± 0.006 Å
• b: 13.468 ± 0.004 Å
• c: 18.553 ± 0.007 Å
• α: 90°
• β: 114.32 ± 0.004°
• γ: 90°
• Cell volume: 4363 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.184
• Residual factor for significantly intense reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.2952
• Weighted residual factors for all reflections included in the refinement: 0.3354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No