Information card for entry 7031845

Structure parameters

• Formula: C73 H107 Cu N13 O6
• Calculated formula: C68 H98 Cu N12 O4
• SMILES: [Cu]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)(OC(=O)C(n1nc(cc1C(C)(C)C)C(C)(C)C)n1nc(cc1C(C)(C)C)C(C)(C)C)OC(=O)C(n1nc(cc1C(C)(C)C)C(C)(C)C)n1nc(cc1C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis, structure, and catecholase activity of bispyrazolylacetate copper(ii) complexes.
• Authors of publication: Gajewska, Małgorzata J; Ching, Wei-Min; Wen, Yuh-Sheng; Hung, Chen-Hsiung
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 14726 - 14736
• a: 10.4227 ± 0.0004 Å
• b: 13.0591 ± 0.0007 Å
• c: 15.0888 ± 0.0006 Å
• α: 79.592 ± 0.004°
• β: 89.648 ± 0.003°
• γ: 66.674 ± 0.003°
• Cell volume: 1850 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1106
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No