Information card for entry 7008946

Structure parameters

• Chemical name: [5-Cyclohexylpyrazole][5-cyclohexylpyrazolato][hydrido-tris-{3-cyclohexyl- pyrazol-1-yl}borato]copper(II)
• Formula: C45 H66 B Cu N10
• Calculated formula: C45 H66 B Cu N10
• SMILES: [Cu]12(n3nc(cc3)C3CCCCC3)(n3nc(cc3)C3CCCCC3)[n]3n(ccc3C3CCCCC3)[BH](n3[n]1c(cc3)C1CCCCC1)n1[n]2c(cc1)C1CCCCC1
• 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: 11.4095 ± 0.0017 Å
• b: 21.315 ± 0.004 Å
• c: 18.692 ± 0.004 Å
• α: 90°
• β: 95.435 ± 0.015°
• γ: 90°
• Cell volume: 4525.3 ± 1.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.1988
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.2647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No