Information card for entry 4504319

Structure parameters

• Formula: C52 H58 Cd N18 O14
• Calculated formula: C52 H58 Cd N18 O14
• SMILES: c1ccc(c[n]1[Cd]([OH2])([n]1cccc(c1)NC(=O)Nc1cccnc1)([n]1cccc(c1)NC(=O)Nc1cnccc1)([n]1cccc(c1)NC(=O)Nc1cnccc1)[OH2])NC(=O)Nc1cnccc1.c1cc(ccc1C)C.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: 7.435 ± 0.002 Å
• b: 13.696 ± 0.004 Å
• c: 14.03 ± 0.004 Å
• α: 102.141 ± 0.004°
• β: 92.28 ± 0.005°
• γ: 92.164 ± 0.005°
• Cell volume: 1394.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No