Information card for entry 4063873

Structure parameters

• Common name: jontt22
• Formula: C20 H34 B N7 P Rh
• Calculated formula: C20 H34 B N7 P Rh
• SMILES: [RhH]12([P](C)(C)C)([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)CC#N
• Title of publication: C−H and C−CN Bond Activation of Acetonitrile and Succinonitrile by [Tp′Rh(PR3)]
• Authors of publication: Tanabe, Taro; Evans, Meagan E.; Brennessel, William W.; Jones, William D.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 834
• a: 10.445 ± 0.002 Å
• b: 11.343 ± 0.003 Å
• c: 12.009 ± 0.003 Å
• α: 68.575 ± 0.004°
• β: 76.5 ± 0.004°
• γ: 62.784 ± 0.004°
• Cell volume: 1174 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0716
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No