Information card for entry 7021282

Structure parameters

• Formula: C70 H96 Cl2 Co2 N6 O
• Calculated formula: C70 H96 Cl2 Co2 N6 O
• SMILES: C1(N(CCN1c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C)=[Co]1(Nc2c(cccc2C(C)C)C(C)C)[Cl][Co](=C2N(CCN2c2c(C)cc(cc2C)C)c2c(cc(cc2C)C)C)(Nc2c(cccc2C(C)C)C(C)C)[Cl]1.O(CC)CC
• 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: 17.3027 ± 0.001 Å
• b: 23.6427 ± 0.0014 Å
• c: 16.8268 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6883.6 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No