Information card for entry 4504321

Structure parameters

• Formula: C22 H24 Cd N10 O10
• Calculated formula: C22 H24 Cd N10 O10
• SMILES: c1cc(cc[n]1[Cd]([n]1ccc(cc1)NC(=O)Nc1ccncc1)([OH2])([OH2])(ON(=O)=O)ON(=O)=O)NC(=O)Nc1ccncc1
• Title of publication: Isomerism in Coordination Complexes and Polymers Derived from Bispyridylurea Ligands: Effect of Solvents, Conformational Flexibility, and Positional Isomerism of the Ligands
• Authors of publication: Kumar, D. Krishna; Das, Amitava; Dastidar, Parthasarathi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 2096
• a: 6.1823 ± 0.0015 Å
• b: 10.254 ± 0.003 Å
• c: 10.921 ± 0.003 Å
• α: 87.022 ± 0.004°
• β: 79.039 ± 0.004°
• γ: 77.888 ± 0.004°
• Cell volume: 664.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No