Information card for entry 4504323

Structure parameters

• Formula: C44 H48 Cd N18 O14
• Calculated formula: C44 H48 Cd N18 O14
• SMILES: [Cd]([n]1cccc(c1)NC(=O)Nc1cccnc1)([n]1cccc(c1)NC(=O)Nc1cccnc1)([n]1cccc(c1)NC(=O)Nc1cccnc1)([n]1cccc(c1)NC(=O)Nc1cccnc1)([OH2])[OH2].N(=O)(=O)[O-].O.N(=O)(=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: 9.8645 ± 0.0008 Å
• b: 11.2616 ± 0.0009 Å
• c: 14.312 ± 0.0011 Å
• α: 69.646 ± 0.001°
• β: 78.814 ± 0.001°
• γ: 81.987 ± 0.001°
• Cell volume: 1457.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No