Information card for entry 4076356

Structure parameters

• Formula: C15 H21 Co N2 O
• Calculated formula: C15 H21 Co N2 O
• SMILES: [Co]1234(=C5N(C=CN5C(C)C)C(C)C)(C#[O])[cH]5[cH]1[cH]4[cH]3[cH]25
• Title of publication: Aerobic CO Oxidation of a Metal-Bound Carbonyl in a NHC-Stabilized Cobalt Half-Sandwich Complex
• Authors of publication: Dürr, Simon; Zarzycki, Bartosz; Ertler, Daniel; Ivanović-Burmazović, Ivana; Radius, Udo
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1730
• a: 12.081 ± 0.002 Å
• b: 9.89 ± 0.002 Å
• c: 13.083 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1563.2 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No