Information card for entry 7027284

Structure parameters

• Chemical name: [N-Phenyl-2-hydroxy-5-methylbenzaldimino][hydrido-tris-{3-phenylpyrazol-1-yl}- borato]copper(II)
• Formula: C41 H34 B Cu N7 O
• Calculated formula: C41 H34 B Cu N7 O
• SMILES: [Cu]123(Oc4ccc(cc4C=[N]1c1ccccc1)C)[n]1n([BH](n4[n]2c(cc4)c2ccccc2)n2[n]3c(cc2)c2ccccc2)ccc1c1ccccc1
• 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: 12.68 ± 0.002 Å
• b: 18.89 ± 0.003 Å
• c: 15.5439 ± 0.0014 Å
• α: 90°
• β: 110.412 ± 0.012°
• γ: 90°
• Cell volume: 3489.4 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections: 0.1302
• Weighted residual factors for significantly intense reflections: 0.1038
• Goodness-of-fit parameter for all reflections: 1.014
• Goodness-of-fit parameter for significantly intense reflections: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No