Information card for entry 4079544

Structure parameters

• Formula: C52 H56 Co N6 O2
• Calculated formula: C52 H56 Co N6 O2
• SMILES: [Co]12(N(/N=C/C(=O)Oc3c(cccc3C)C)Cc3c(N4C=1N(C=C4)c1c(cc(cc1C)C)C)c(cc(c3)C)C)=C1N(C=CN1c1c(cc(cc1C2)C)C)c1c(cc(cc1C)C)C
• Title of publication: Intramolecular C(sp3)‒H Bond Activation Reactions of Low-Valent Cobalt Complexes with Coordination Unsaturation
• Authors of publication: Mo, Zhenbo; Chen, Dake; Leng, Xuebin; Deng, Liang
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 20
• Pages of publication: 7040
• a: 8.185 ± 0.004 Å
• b: 13.313 ± 0.007 Å
• c: 22.665 ± 0.01 Å
• α: 77.512 ± 0.01°
• β: 82.135 ± 0.007°
• γ: 72.777 ± 0.007°
• Cell volume: 2296.1 ± 1.9 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.26
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No