Information card for entry 4334739

Structure parameters

• Formula: C78 H96 Br2 Co2 N6
• Calculated formula: C78 H96 Br2 Co2 N6
• SMILES: CC1c2cccc3C(CCC4c5cccc6C(C)=[N](c7c(cccc7C(C)C)C(C)C)[Co]([n]56)([N]=4c4c(cccc4C(C)C)C(C)C)Br)=[N](c4c(cccc4C(C)C)C(C)C)[Co]([N]=1c1c(cccc1C(C)C)C(C)C)([n]23)Br.c1ccccc1.c1ccccc1
• Title of publication: Reversible Carbon-Carbon Bond Formation Induced by Oxidation and Reduction at a Redox-Active Cobalt Complex
• Authors of publication: Crisita Carmen Hojilla Atienza; Carsten Milsmann; Scott P. Semproni; Zoë R. Turner; Paul J. Chirik
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5403 - 5417
• a: 20.2935 ± 0.0013 Å
• b: 14.2567 ± 0.0009 Å
• c: 25.4502 ± 0.0016 Å
• α: 90°
• β: 102.675 ± 0.002°
• γ: 90°
• Cell volume: 7183.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No