Information card for entry 4504582

Structure parameters

• Formula: C62 H44 Cd2 N12 O4
• Calculated formula: C62 H44 Cd2 N12 O4
• SMILES: c1[n]2c(ccc1)c1n3[Cd]42([n]2ccccc2c2cc[nH][n]42)([n]2n4c(c5[n](cccc5)[Cd]54([n]4ccccc4c4cc[nH][n]54)([n]3cc1)OC(=O)c1c3ccccc3cc3ccccc13)cc2)OC(=O)c1c2ccccc2cc2ccccc12
• Title of publication: Cd(II) Coordination Architectures with Mixed Ligands of 3-(2-Pyridyl)pyrazole and Pendant Carboxylate Ligands Bearing Different Aromatic Skeletons: Syntheses, Crystal Structures, and Emission Properties
• Authors of publication: Liu, Chun-Sen; Shi, Xue-Song; Li, Jian-Rong; Wang, Jun-Jie; Bu, Xian-He
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 656
• a: 13.3524 ± 0.0019 Å
• b: 12.1332 ± 0.0017 Å
• c: 16.359 ± 0.002 Å
• α: 90°
• β: 91.376 ± 0.002°
• γ: 90°
• Cell volume: 2649.5 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No