Information card for entry 4113651

Structure parameters

• Formula: C32 H61 B Co N7 Si
• Calculated formula: C32 H61 B Co N7 Si
• SMILES: [Co]123([n]4n([BH](n5[n]1c(cc5C)C(C)(C)C)n1[n]2c(cc1C)C(C)(C)C3)c(cc4C(C)(C)C)C)N[Si](C)(C)C.CCCCC
• Title of publication: Intramolecular C-H Activation by Inferred Terminal Cobalt Imido Intermediates
• Authors of publication: Sunita Thyagarajan; Daniel T. Shay; Christopher D. Incarvito; Arnold L. Rheingold; Klaus H. Theopold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 4440 - 4441
• a: 12.4593 ± 0.0013 Å
• b: 10.446 ± 0.0011 Å
• c: 29.652 ± 0.003 Å
• α: 90°
• β: 97.321 ± 0.002°
• γ: 90°
• Cell volume: 3827.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.105
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.2026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.334
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No