Information card for entry 4079539

Structure parameters

• Formula: C66 H68 B Co N4
• Calculated formula: C66 H68 B Co N4
• SMILES: [Co](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 29.405 ± 0.004 Å
• b: 11.8895 ± 0.0014 Å
• c: 32.603 ± 0.004 Å
• α: 90°
• β: 101.185 ± 0.002°
• γ: 90°
• Cell volume: 11182 ± 2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No