Information card for entry 4063874

Structure parameters

• Common name: jontt20
• Formula: C25 H36 B N7 P Rh
• Calculated formula: C25 H36 B N7 P Rh
• SMILES: [RhH]12([P](c3ccccc3)(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: 11.2092 ± 0.0016 Å
• b: 11.2769 ± 0.0016 Å
• c: 12.6103 ± 0.0018 Å
• α: 71.073 ± 0.002°
• β: 85.936 ± 0.003°
• γ: 62.7 ± 0.002°
• Cell volume: 1334.1 ± 0.3 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: 0.064
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No