Information card for entry 4076354

Structure parameters

• Formula: C16 H25 Co N2
• Calculated formula: C16 H25 Co N2
• SMILES: [Co]12345(=C6N(C=CN6C(C)C)C(C)C)([CH2]=[CH2]1)[cH]1[cH]5[cH]4[cH]3[cH]21
• 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: 8.7223 ± 0.0017 Å
• b: 11.066 ± 0.002 Å
• c: 16.689 ± 0.003 Å
• α: 90°
• β: 98.83 ± 0.03°
• γ: 90°
• Cell volume: 1591.7 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No