Information card for entry 4066851

Structure parameters

• Formula: C20 H26 Co N2 O2 S
• Calculated formula: C20 H26 Co N2 O2 S
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Co]2345(=C1N(C=CN1C(C)C)C(C)C)S(c1ccccc1)(=O)=O
• Title of publication: Cobalt 1,3-Diisopropyl-1H-imidazol-2-ylidene Complexes: Synthesis, Solid-State Structures, and Quantum Chemistry Calculations.
• Authors of publication: Vélez, Carmen L; Markwick, Phineus R. L.; Holland, Ryan L.; Dipasquale, Antonio G.; Rheingold, Arnold L.; O'Connor, Joseph M
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 24
• Pages of publication: 6695 - 6702
• a: 14.704 ± 0.0004 Å
• b: 14.0265 ± 0.0004 Å
• c: 18.9878 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3916.15 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No