Information card for entry 7021280

Structure parameters

• Formula: C54 H76 Cl4 Co2 N4
• Calculated formula: C54 H76 Cl4 Co2 N4
• SMILES: C1(N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Co]1([Cl][Co](=C2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)([Cl]1)Cl)Cl
• Title of publication: Mono-N-heterocyclic carbene amido and alkyl complexes. Cobalt-mediated C-H activation and C-C coupling reactions involving benzyl ligands on a putative 3-coordinate intermediate.
• Authors of publication: Danopoulos, Andreas A.; Braunstein, Pierre
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 20
• Pages of publication: 7276 - 7280
• a: 12.4957 ± 0.0005 Å
• b: 13.9842 ± 0.0008 Å
• c: 16.6676 ± 0.0008 Å
• α: 90°
• β: 95.676 ± 0.003°
• γ: 90°
• Cell volume: 2898.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.258
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.2519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No