Information card for entry 4320759

Structure parameters

• Common name: [Cu(dmppy)(H2O)(py)]
• Formula: C14 H16 Cu N4 O3
• Calculated formula: C14 H16 Cu N4 O3
• SMILES: [Cu]12([OH2])(N(C)C(=O)c3[n]1c(ccc3)C(=O)N2C)[n]1ccccc1
• Title of publication: Structure-Spectroscopy Correlation in Distorted Five-Coordinate Cu(II) Complexes: A Case Study with a Set of Closely Related Copper Complexes of Pyridine-2,6-dicarboxamide Ligands
• Authors of publication: Dana S. Marlin; Marilyn M. Olmstead; Pradip K. Mascharak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 7003 - 7008
• a: 8.6463 ± 0.0006 Å
• b: 10.5912 ± 0.0008 Å
• c: 16.5888 ± 0.0012 Å
• α: 90°
• β: 95.509 ± 0.001°
• γ: 90°
• Cell volume: 1512.1 ± 0.19 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0278
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No