Information card for entry 4320757

Structure parameters

• Common name: [Cu(dmppy)(py)]2
• Formula: C14 H14 Cu N4 O2
• Calculated formula: C14 H14 Cu N4 O2
• SMILES: [Cu]12(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: 9.1734 ± 0.001 Å
• b: 12.4461 ± 0.0019 Å
• c: 12.2131 ± 0.0014 Å
• α: 90°
• β: 96.866 ± 0.009°
• γ: 90°
• Cell volume: 1384.4 ± 0.3 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No