Information card for entry 4501599

Structure parameters

• Formula: C40 H34 Cd N8 O20 S2
• Calculated formula: C40 H34 Cd N8 O20 S2
• SMILES: c1c[n](ccc1c1nnc(o1)c1ccncc1)[Cd](OS(=O)(=O)c1cc(cc(c1)C(=O)O)C(=O)O)([OH2])([n]1ccc(cc1)c1nnc(c2ccncc2)o1)(OS(=O)(=O)c1cc(cc(c1)C(=O)O)C(=O)O)[OH2].O.O
• 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: 7.5981 ± 0.0005 Å
• b: 8.0697 ± 0.0005 Å
• c: 19.6183 ± 0.0013 Å
• α: 83.022 ± 0.001°
• β: 86.303 ± 0.001°
• γ: 67.154 ± 0.001°
• Cell volume: 1100.11 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0282
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No