Information card for entry 1514417

Structure parameters

• Formula: C71 H17 Cl6 N O8
• Calculated formula: C71 H17 Cl6 N O8
• SMILES: O=C1c2c3c4c1c1c5c6c4c4c7c3c3c8c2C(=O)c2c8c8c9c3c7c3c7c4c6c4c6c5c5[C@@]1(O)C1=C(C(=O)O/C1=N\c1ccccc1)[C@]1(c5c5c6c6c4c7c4c3c9c3c8c7c2C(=O)c2c7c7c3c4c6c7c5c12)OOC(C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl.O=C1c2c3c4c1c1c5c6c4c4c7c3c3c8c2C(=O)c2c8c8c9c3c7c3c7c4c6c4c6c5c5[C@]1(O)C1=C(C(=O)O/C1=N\c1ccccc1)[C@@]1(c5c5c6c6c4c7c4c3c9c3c8c7c2C(=O)c2c7c7c3c4c6c7c5c12)OOC(C)(C)C.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: 14.3061 ± 0.0015 Å
• b: 14.457 ± 0.002 Å
• c: 15.4664 ± 0.0019 Å
• α: 76.592 ± 0.015°
• β: 66.58 ± 0.013°
• γ: 61.681 ± 0.01°
• Cell volume: 2580.3 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No