Information card for entry 4104734

Structure parameters

• Common name: JONAV12
• Chemical name: Tp*Rh(CNneopentyl)(CHCl2)Cl
• Formula: C22 H34 B Cl3 N7 Rh
• Calculated formula: C22 H34 B Cl3 N7 Rh
• SMILES: [Rh]12(Cl)(C#[N]CC(C)(C)C)([n]3n([BH](n4[n]1c(C)cc4C)n1[n]2c(cc1C)C)c(C)cc3C)C(Cl)Cl
• Title of publication: Selective C-H Activation of Haloalkanes using a Rhodiumtrispyrazolylborate Complex
• Authors of publication: Andrew J. Vetter; Ryan D. Rieth; William W. Brennessel; William D. Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10742 - 10752
• a: 9.0905 ± 0.0006 Å
• b: 29.6972 ± 0.0017 Å
• c: 10.6304 ± 0.0006 Å
• α: 90°
• β: 109.9 ± 0.001°
• γ: 90°
• Cell volume: 2698.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0241
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No