Information card for entry 4504320

Structure parameters

• Formula: C44 H44 Cd N18 O12
• Calculated formula: C44 H44 Cd N18 O12
• SMILES: c1c(ccc[n]1[Cd]([n]1cc(ccc1)NC(=O)Nc1cccnc1)([n]1cc(ccc1)NC(=O)Nc1cnccc1)([n]1cc(ccc1)NC(=O)Nc1cccnc1)([OH2])[OH2])NC(=O)Nc1cnccc1.N(=O)(=O)[O-].N(=O)(=O)[O-]
• 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: 24.516 ± 0.003 Å
• b: 15.3297 ± 0.0019 Å
• c: 14.5307 ± 0.0018 Å
• α: 90°
• β: 120.428 ± 0.002°
• γ: 90°
• Cell volume: 4708.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No