Information card for entry 7004239

Structure parameters

• Formula: C69 H61 B Cu N6 O P3
• Calculated formula: C69 H61 B Cu N6 O P3
• SMILES: [Cu]123[P](c4c(c5[n]1n([BH](n1[n]2c(cc1C)c1c(P(c2ccccc2)c2ccccc2)cccc1)n1[n]3c(cc1C)c1c(P(c2ccccc2)c2ccccc2)cccc1)c(C)c5)cccc4)(c1ccccc1)c1ccccc1.O=C(C)C
• Title of publication: ScorpoPhos: a novel phosphine-nitrogen ligand containing a tris(pyrazolyl)borate ligand core
• Authors of publication: Kealey, Steven; Long, Nicholas J.; Miller, Philip W.; White, Andrew J. P.; Gee, Antony D.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 20
• Pages of publication: 2677 - 2679
• a: 14.437 ± 0.0007 Å
• b: 14.6381 ± 0.0004 Å
• c: 17.2046 ± 0.0007 Å
• α: 80.77 ± 0.003°
• β: 68.299 ± 0.004°
• γ: 61.978 ± 0.004°
• Cell volume: 2981.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No