Information card for entry 4106226

Structure parameters

• Formula: C113 H81 Cl3 Co2 N8 O4
• Calculated formula: C113 H81 Cl3 Co2 N8 O4
• SMILES: [Co]123([n]4c5C(=c6n3c(=C(c3[n]2c(=C(c2n1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)/C(=C/[C@@H]([C@@H](c1ccccc1)/C=C([Co]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)\C(=O)OCC)c1ccccc1)C(=O)OCC.C(Cl)(Cl)Cl
• Title of publication: Experimental Evidence for Cobalt(III)-Carbene Radicals: Key Intermediates in Cobalt(II)-Based Metalloradical Cyclopropanation
• Authors of publication: Hongjian Lu; Wojciech I. Dzik; Xue Xu; Lukasz Wojtas; Bas de Bruin; X. Peter Zhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8518 - 8521
• a: 18.3531 ± 0.0004 Å
• b: 18.8032 ± 0.0004 Å
• c: 26.5436 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9160.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No