Information card for entry 4076357

Structure parameters

• Formula: C20 H31 Co N2 O
• Calculated formula: C20 H31 Co N2 O
• SMILES: [O]#C[Co]1234(=C5N(C=CN5C(C)C)C(C)C)[c]5(C)[c]1([c]2(C)[c]3(C)[c]45C)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: 9.0775 ± 0.0018 Å
• b: 13.17 ± 0.003 Å
• c: 16.912 ± 0.003 Å
• α: 90°
• β: 91.75 ± 0.03°
• γ: 90°
• Cell volume: 2020.9 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No