Information card for entry 7031846

Structure parameters

• Formula: C90 H154 Cu N12 O10
• Calculated formula: C90 H154 Cu N12 O10
• SMILES: [Cu]([n]1ccc(C(C)(C)C)cc1)([n]1ccc(cc1)C(C)(C)C)([n]1ccc(cc1)C(C)(C)C)([n]1ccc(cc1)C(C)(C)C)(OC(=O)C(n1nc(cc1C(C)(C)C)C(C)(C)C)n1c(cc(C(C)(C)C)n1)C(C)(C)C)OC(=O)C(n1c(cc(C(C)(C)C)n1)C(C)(C)C)n1nc(cc1C(C)(C)C)C(C)(C)C.OC.OC.OC.OC.OC.OC
• 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: 15.7877 ± 0.0009 Å
• b: 18.5432 ± 0.0012 Å
• c: 17.9411 ± 0.0011 Å
• α: 90°
• β: 114.444 ± 0.004°
• γ: 90°
• Cell volume: 4781.6 ± 0.5 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.2005
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.2225
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No