Information card for entry 7010187

Structure parameters

• Chemical name: [Hydrido-tris-(3,5-diphenylpyrazolyl)borato][2-hydroxy-5-methyl- benzoquinonato]zinc(II)
• Formula: C52 H39 B N6 O3 Zn
• Calculated formula: C52 H39 B N6 O3 Zn
• SMILES: [Zn]123([n]4n(c(cc4c4ccccc4)c4ccccc4)[BH](n4[n]1c(cc4c1ccccc1)c1ccccc1)n1[n]2c(cc1c1ccccc1)c1ccccc1)OC1=CC(=O)C(=CC1=[O]3)C
• Title of publication: Complexes of 2-hydroxy-5-methyl-1,4-benzoquinone as models for the 'TPQ-on' form of copper amine oxidases
• Authors of publication: Foster, Caroline L.; Liu, Xiaoming; Kilner, Colin A.; Thornton-Pett, Mark; Halcrow, Malcolm A.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 24
• Pages of publication: 4563
• a: 17.1926 ± 0.0009 Å
• b: 10.0741 ± 0.0005 Å
• c: 26.6057 ± 0.0011 Å
• α: 90°
• β: 105.775 ± 0.003°
• γ: 90°
• Cell volume: 4434.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0932
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No