Information card for entry 4076501

Structure parameters

• Formula: C12 H33 Co N P3
• Calculated formula: C12 H33 Co N P3
• SMILES: C[Co](C)(C#N)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C
• Title of publication: C‒CN Bond Activation of Acetonitrile using Cobalt(I)
• Authors of publication: Xu, Hongwei; Williard, Paul G.; Bernskoetter, Wesley H.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1588
• a: 12.203 ± 0.005 Å
• b: 12.279 ± 0.005 Å
• c: 12.413 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1860 ± 1.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No