Information card for entry 7027282

Structure parameters

• Chemical name: [2-Hydroxy-5-methyl-benzaldehydo][hydrido-tris-{3-phenylpyrazol-1-yl}borato] copper(II) dichloromethane solvate
• Formula: C36 H31 B Cl2 Cu N6 O2
• Calculated formula: C36 H31 B Cl2 Cu N6 O2
• Title of publication: Syntheses, structures and electrochemistry of copper(II) salicylaldehyde/tris(3-phenylpyrazolyl)borate complexes as models for the radical copper oxidases
• Authors of publication: Halcrow, Malcolm A.; LindyChia, Li Mei; Liu, Xiaoming; McInnes, Eric J. L.; Yellowlees, Lesley J.; Mabbs, Frank E.; Scowen, Ian J.; McPartlin, Mary; Davies, John E.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 11
• Pages of publication: 1753
• a: 12.828 ± 0.003 Å
• b: 13.962 ± 0.007 Å
• c: 9.859 ± 0.003 Å
• α: 94.71 ± 0.03°
• β: 90.39 ± 0.02°
• γ: 81.77 ± 0.03°
• Cell volume: 1741.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2173
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections: 0.2489
• Weighted residual factors for significantly intense reflections: 0.1783
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for significantly intense reflections: 1.172
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No