Information card for entry 4089189

Structure parameters

• Formula: C31 H30 Co N O2 P2
• Calculated formula: C31 H30 Co N O2 P2
• SMILES: [Co]1([P](c2ccccc2)(c2ccccc2)c2c(cccc2)C1/N=C/c1ccccc1)([P](C)(C)C)(C#[O])C#[O]
• Title of publication: Formation of 2-Azaallyl Cobalt(I) Complexes by Csp3‒H Bond Activation
• Authors of publication: Xing, Junyang; Sun, Hongjian; Xue, Benjing; Li, Xiaoyan; Fuhr, Olaf; Fenske, Dieter
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 5
• Pages of publication: 975
• a: 13.3705 ± 0.0006 Å
• b: 14.2053 ± 0.0006 Å
• c: 15.0109 ± 0.0006 Å
• α: 90°
• β: 94.446 ± 0.003°
• γ: 90°
• Cell volume: 2842.5 ± 0.2 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180.15 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: 0.0497
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No