Information card for entry 1514416

Structure parameters

• Formula: C159 H60 I2 N2 O20
• Calculated formula: C159 H60 I2 N2 O20
• 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: 11.569 ± 0.0013 Å
• b: 12.623 ± 0.0015 Å
• c: 20.413 ± 0.003 Å
• α: 97.57 ± 0.011°
• β: 102.49 ± 0.012°
• γ: 113.57 ± 0.008°
• Cell volume: 2587.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1003
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.307
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No