Information card for entry 4503631

Structure parameters

• Common name: Cu2 [C12H8N2]2 [C28H20S4O16] 11.94H2O
• Formula: C52 H59.88 Cu2 N4 O27.94 S4
• Calculated formula: C52 H36 Cu2 N4 O27.94 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: 14.472 ± 0.005 Å
• b: 27.273 ± 0.009 Å
• c: 17.893 ± 0.004 Å
• α: 90°
• β: 124.705 ± 0.018°
• γ: 90°
• Cell volume: 5806 ± 3 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: 0.1234
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No