Information card for entry 4079540

Structure parameters

• Formula: C42 H47 Co N6
• Calculated formula: C42 H47 Co N6
• SMILES: [Co]1([N]#N)(=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)=C2N(C=CN2c2c(C1)cc(cc2C)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: 10.9031 ± 0.0007 Å
• b: 12.8177 ± 0.0008 Å
• c: 14.6435 ± 0.0009 Å
• α: 75.971 ± 0.001°
• β: 74.347 ± 0.001°
• γ: 80.87 ± 0.001°
• Cell volume: 1902.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No