Information card for entry 4113650

Structure parameters

• Formula: C62 H102 B2 Co2 N14 Si2
• Calculated formula: C62 H102 B2 Co2 N14 Si2
• SMILES: [BH]12n3c(cc(C(C)C)[n]3[Co]([n]3c(cc(n13)C)C(C)(C)C(c1cc(n3[BH]4n5c(cc(C(C)C)[n]5[Co]([n]13)([n]1n4c(cc1C(C)C)C)N[Si](C)(C)C)C)C)(C)C)([n]1n2c(cc1C(C)C)C)N[Si](C)(C)C)C.c1ccccc1C.c1ccccc1C
• 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: 11.7096 ± 0.001 Å
• b: 12.3659 ± 0.0011 Å
• c: 12.3697 ± 0.001 Å
• α: 88.925 ± 0.002°
• β: 79.172 ± 0.002°
• γ: 79.722 ± 0.002°
• Cell volume: 1730.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No