Information card for entry 4504431

Structure parameters

• Common name: Cu3 [C12H8N2]3 [C28H19S4O16] Cl[H2O]17.63
• Formula: C64 H78.25 Cl Cu3 N6 O33.63 S4
• Calculated formula: C64 H43 Cl Cu3 N6 O33.668 S4
• Title of publication: pH-Dependent Syntheses and Structures of Two Copper(II)/Phenanthroline/p-Sulfonatocalix[4]arene Supramolecular Compounds with 1D Water-Filled Channels
• Authors of publication: Liu, Ce; Luo, Fang; Liao, Wuping; Li, Deqian; Wang, Xiaofei; Dronskowski, Richard
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 2282
• a: 34.524 ± 0.005 Å
• b: 16.597 ± 0.002 Å
• c: 13.7907 ± 0.0018 Å
• α: 90°
• β: 99.763 ± 0.002°
• γ: 90°
• Cell volume: 7787.6 ± 1.8 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No