Information card for entry 2012411

Structure parameters

• Chemical name: Bis[2-(pyrazol-3-yl)phenolato]copper(II) methanol disolvate
• Formula: C20 H22 Cu N4 O4
• Calculated formula: C20 H22 Cu N4 O4
• SMILES: c1cc2c3c(cccc3)O[Cu]3([n]2[nH]1)[n]1c(cc[nH]1)c1c(cccc1)O3.CO.CO
• Title of publication: Bis[2-(pyrazol-3-yl)phenolato-κ^2^<i>N</i>^2^,<i>O</i>]copper(II) dimethanol solvate
• Authors of publication: Liu, Xiaoming; Kilner, Colin A.; Thornton-Pett, Mark; Halcrow, Malcolm A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: m10 - m11
• a: 7.521 ± 0.0002 Å
• b: 15.627 ± 0.0004 Å
• c: 8.3657 ± 0.0003 Å
• α: 90°
• β: 105 ± 0.001°
• γ: 90°
• Cell volume: 949.72 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes