Information card for entry 4076358

Structure parameters

• Formula: C20 H31 Co N2 O3
• Calculated formula: C20 H31 Co N2 O3
• SMILES: [Co]12345(=C6N(C=CN6C(C)C)C(C)C)(OC(=O)O1)[c]1(C)[c]3([c]4(C)[c]5(C)[c]21C)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: 10.755 ± 0.002 Å
• b: 10.104 ± 0.002 Å
• c: 18.75 ± 0.004 Å
• α: 90°
• β: 96.78 ± 0.03°
• γ: 90°
• Cell volume: 2023.3 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• 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: 0.1254
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No