Information card for entry 4104733

Structure parameters

• Common name: JONAV09
• Chemical name: Tp*Rh(CNneopentyl)(CH2Cl)Cl
• Formula: C22 H35 B Cl2 N7 Rh
• Calculated formula: C22 H35 B Cl2 N7 Rh
• SMILES: [Rh]12(Cl)([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(C#[N]CC(C)(C)C)CCl
• 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: 15.9656 ± 0.0014 Å
• b: 11.1054 ± 0.001 Å
• c: 17.0087 ± 0.0015 Å
• α: 90°
• β: 92.865 ± 0.002°
• γ: 90°
• Cell volume: 3011.9 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No