Information card for entry 4307732

Structure parameters

• Formula: C19 H20 Cl2 Cu N4 O3
• Calculated formula: C19 H20 Cl2 Cu N4 O3
• SMILES: [Cu]1(Cl)(Cl)[n]2n(c(cc2C)C)C(n2[n]1c(C)cc2C)c1ccc(C(=O)O)cc1.CO
• Title of publication: Synthesis and Characterization of Copper(II) Complexes of Nonfacially Coordinating Heteroscorpionate Ligands (4-Carboxyphenyl)bis(3,5-dimethylpyrazolyl)methane and (3-Carboxyphenyl)bis(3,5-dimethylpyrazolyl)methane
• Authors of publication: Guillermo A. Santillan; Carl J. Carrano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1751 - 1759
• a: 11.635 ± 0.003 Å
• b: 14.149 ± 0.003 Å
• c: 12.908 ± 0.003 Å
• α: 90°
• β: 93.928 ± 0.01°
• γ: 90°
• Cell volume: 2120 ± 0.9 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 6
• 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: 0.0659
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No