Information card for entry 4122838

Structure parameters

• Formula: C45 H58 Co N4
• Calculated formula: C45 H58 Co N4
• SMILES: [Co]1(Nc2c(cccc2C(C)C)C(C)C)N(Cc2c(N3C=1N(C=C3)c1c(cc(cc1C)C)C)c(cc(c2)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Three-Coordinate Cobalt(IV) and Cobalt(V) Imido Complexes with N-Heterocyclic Carbene Ligation: Synthesis, Structure, and Their Distinct Reactivity in C-H Bond Amination.
• Authors of publication: Zhang, Long; Liu, Yuesheng; Deng, Liang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 44
• Pages of publication: 15525 - 15528
• a: 12.0254 ± 0.0016 Å
• b: 17.359 ± 0.002 Å
• c: 21.162 ± 0.003 Å
• α: 110.953 ± 0.003°
• β: 94.896 ± 0.003°
• γ: 102.582 ± 0.002°
• Cell volume: 3961.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1293
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No