Information card for entry 4503632

Structure parameters

• Common name: Cu2[C12H8N2]3[C28H20S4O16][H2O]5
• Formula: C64 H54 Cu2 N6 O21 S4
• Calculated formula: C64 H54 Cu2 N6 O21 S4
• Title of publication: Assembly of Supramolecular Compounds with Water-Soluble Calix[4]arenes
• Authors of publication: Bi, Yanfeng; Liao, Wuping; Zhang, Hongjie
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 3630
• a: 13.472 ± 0.002 Å
• b: 18.49 ± 0.003 Å
• c: 25.763 ± 0.004 Å
• α: 90°
• β: 103.212 ± 0.003°
• γ: 90°
• Cell volume: 6247.6 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0849
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No