Information card for entry 4508944

Structure parameters

• Formula: C17 H12 Cl Cu N3 O5
• Calculated formula: C17 H12 Cl Cu N3 O5
• SMILES: [Cu]12([OH2])(OC(=O)c3[n]2c(ccc3)C(=O)O1)[n]1ccc(c2ncc(Cl)cc2)cc1
• Title of publication: Bipyridyl Second Ligand Dependent Structural and Magnetic Properties of Cu(II) Complexes with Pyridine-2,6-dicarboxylate and Water Molecule as First Ligand
• Authors of publication: Cui, Shuxin; Zhao, Yulong; Zhang, Jingping; Liu, Qun; Zhang, Yan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 3803
• a: 4.949 ± 0.005 Å
• b: 11.885 ± 0.005 Å
• c: 14.65 ± 0.005 Å
• α: 102.161 ± 0.005°
• β: 91.286 ± 0.005°
• γ: 91.914 ± 0.005°
• Cell volume: 841.5 ± 1 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No