Information card for entry 4079952

Structure parameters

• Formula: C45 H49 Co N4 O3
• Calculated formula: C45 H49 Co N4 O3
• SMILES: [Co](=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O].n1(c2c(cc(cc2C)C)C)c[n+](c2c(cc(cc2C)C)C)cc1
• Title of publication: NHC Complexes of Cobalt(II) Relevant to Catalytic C‒C Coupling Reactions
• Authors of publication: Przyojski, Jacob A.; Arman, Hadi D.; Tonzetich, Zachary J.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 3
• Pages of publication: 723
• a: 22.234 ± 0.006 Å
• b: 11.708 ± 0.003 Å
• c: 15.39 ± 0.004 Å
• α: 90°
• β: 93.626 ± 0.003°
• γ: 90°
• Cell volume: 3998.2 ± 1.8 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.0698
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No