Information card for entry 4311884

Structure parameters

• Formula: C48 H60 Cu2.5 N11 O21
• Calculated formula: C48 H59 Cu2.5 N11 O21
• Title of publication: Structure of a Discrete Hexadecameric Water Cluster in a Metal-Organic Framework Structure
• Authors of publication: Sujit K. Ghosh; Parimal K. Bharadwaj
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6887 - 6889
• a: 12.638 ± 0.0006 Å
• b: 16.7017 ± 0.0008 Å
• c: 26.4479 ± 0.0013 Å
• α: 90°
• β: 94.008 ± 0.001°
• γ: 90°
• Cell volume: 5568.9 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No