Information card for entry 7008944

Structure parameters

• Chemical name: Acetato[5-phenylpyrazole][hydrido-tris-{3-pyrazol-1-yl}borato]copper(II)
• Formula: C38 H33 B Cu N8 O2
• Calculated formula: C38 H33 B Cu N8 O2
• SMILES: [Cu]12([n]3n(ccc3c3ccccc3)[BH](n3[n]1c(cc3)c1ccccc1)n1[n]2c(cc1)c1ccccc1)([n]1[nH]c(cc1)c1ccccc1)OC(=O)C
• Title of publication: Steric control of the reactivity of moderately hindered tris(pyrazolyl)borates with copper(II) salts †
• Authors of publication: Chia, Li Mei Lindy; Radojevic, Sanja; Scowen, Ian J.; McPartlin, Mary; Halcrow, Malcolm A.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 2
• Pages of publication: 133
• a: 11.585 ± 0.002 Å
• b: 16.787 ± 0.004 Å
• c: 18.492 ± 0.003 Å
• α: 95.11 ± 0.02°
• β: 106.077 ± 0.013°
• γ: 94.17 ± 0.03°
• Cell volume: 3424 ± 1.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1425
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.1571
• Weighted residual factors for significantly intense reflections: 0.1088
• Goodness-of-fit parameter for all reflections: 0.98
• Goodness-of-fit parameter for significantly intense reflections: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No