Information card for entry 4501602

Structure parameters

• Formula: C68 H68 N16 Ni3 O29 S2
• Calculated formula: C68 H66 N16 Ni3 O29 S2
• Title of publication: Supramolecular Coordination Complexes with 5-Sulfoisophthalic Acid and 2,5-Bipyridyl-1,3,4-Oxadiazole: Specific Sensitivity to Acidity for Cd(II) Species
• Authors of publication: Li, Cheng-Peng; Yu, Qian; Chen, Jing; Du, Miao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 2650
• a: 13.503 ± 0.003 Å
• b: 13.852 ± 0.003 Å
• c: 21.216 ± 0.004 Å
• α: 90°
• β: 94.375 ± 0.004°
• γ: 90°
• Cell volume: 3956.8 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0974
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No