Information card for entry 4509772

Structure parameters

• Common name: [Cu(C12H8N2)(C3N2H4)(H2O)]4 [C42H28S6O24] [H2O]10
• Formula: C102 H104 Cu4 N16 O38 S6
• Calculated formula: C102 H100 Cu4 N16 O38 S6
• Title of publication: Assembly of Seven Supramolecular Compounds withp-Sulfonatocalix[6]arene
• Authors of publication: Liu, Yabing; Liao, Wuping; Bi, Yanfeng; Wang, Xiaofei; Zhang, Hongjie
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 5311
• a: 13.3935 ± 0.0005 Å
• b: 14.9472 ± 0.0005 Å
• c: 15.8144 ± 0.0006 Å
• α: 67.904 ± 0.001°
• β: 69.399 ± 0.001°
• γ: 66.59 ± 0.001°
• Cell volume: 2614.59 ± 0.17 ų
• Cell temperature: 186 ± 2 K
• Ambient diffraction temperature: 186 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No