Information card for entry 4076355

Structure parameters

• Formula: C21 H35 Co N2
• Calculated formula: C21 H35 Co N2
• SMILES: [Co]12345(=C6N(C=CN6C(C)C)C(C)C)([CH2]=[CH2]1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• 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: 8.9818 ± 0.0018 Å
• b: 13.696 ± 0.003 Å
• c: 16.921 ± 0.003 Å
• α: 90°
• β: 90.18 ± 0.03°
• γ: 90°
• Cell volume: 2081.5 ± 0.7 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: 0.0466
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No