Information card for entry 4508942

Structure parameters

• Formula: C17 H21 Cu N3 O9
• Calculated formula: C17 H21 Cu N3 O9
• SMILES: [Cu]12([OH2])(OC(=O)c3[n]1c(C(=O)O2)ccc3)[n]1ccc(c2ccccn2)cc1.O.O.O.O
• 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: 5.1944 ± 0.0005 Å
• b: 12.5448 ± 0.0011 Å
• c: 15.0943 ± 0.0013 Å
• α: 89.9 ± 0.001°
• β: 88.263 ± 0.001°
• γ: 83.709 ± 0.001°
• Cell volume: 977.21 ± 0.15 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No