Information card for entry 1514419

Structure parameters

• Formula: C67 H6 Cl6 I N O5
• Calculated formula: C67 H6 Cl6 I N O5
• SMILES: Ic1ccc(N2C(=O)c3c(C2=O)c2c4c5c3c3c6C(=O)c7c8C(=O)c9c%10C(=O)c%11c2c2c4c4c%12c5c3c3c5c%12c%12c4c4c2c2c%11c%10c%10c%11c2c4c2c4c%11c%11c%10c9c8c8c%11c9c4c(c5c4c9c8c7c6c34)c%122)cc1.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 12.754 ± 0.003 Å
• b: 12.843 ± 0.003 Å
• c: 14.63 ± 0.003 Å
• α: 78.32 ± 0.03°
• β: 82.27 ± 0.03°
• γ: 68.22 ± 0.03°
• Cell volume: 2174.6 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2178
• Residual factor for significantly intense reflections: 0.1914
• Weighted residual factors for significantly intense reflections: 0.4383
• Weighted residual factors for all reflections included in the refinement: 0.4514
• Goodness-of-fit parameter for all reflections included in the refinement: 2.223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No