Information card for entry 4066850

Structure parameters

• Formula: C20 H26 Co N2 S
• Calculated formula: C20 H26 Co N2 S
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Co]2345(=C1N(C=CN1C(C)C)C(C)C)Sc1ccccc1
• 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: 11.024 ± 0.007 Å
• b: 11.152 ± 0.007 Å
• c: 16.276 ± 0.01 Å
• α: 90°
• β: 104.56 ± 0.007°
• γ: 90°
• Cell volume: 1937 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No