Information card for entry 7027283

Structure parameters

• Chemical name: [N-methyl-2-hydroxy-5-methylbenzaldimino][hydrido-tris-{3-phenylpyrazol-1-yl}- borato]copper(II) dichloromethane solvate
• Formula: C37 H34 B Cl2 Cu N7 O
• Calculated formula: C37 H34 B Cl2 Cu N7 O
• SMILES: [Cu]123([n]4n(ccc4c4ccccc4)[BH](n4[n]1c(cc4)c1ccccc1)n1[n]2c(cc1)c1ccccc1)Oc1ccc(cc1C=[N]3C)C.C(Cl)Cl
• 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: 12.203 ± 0.003 Å
• b: 13.957 ± 0.005 Å
• c: 11.703 ± 0.005 Å
• α: 114.02 ± 0.03°
• β: 93.03 ± 0.03°
• γ: 98.48 ± 0.03°
• Cell volume: 1786.6 ± 1.2 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: 0.0493
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No