Information card for entry 4334738

Structure parameters

• Formula: C108 H124 Co2 N6 S2
• Calculated formula: C108 H124 Co2 N6 S2
• SMILES: CC1c2cccc3C(=[N](c4c(cccc4C(C)C)C(C)C)[Co]([N]=1c1c(cccc1C(C)C)C(C)C)([n]23)Sc1ccccc1)CCC1c2cccc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[Co]([n]23)([N]=1c1c(cccc1C(C)C)C(C)C)Sc1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.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: 10.9791 ± 0.0002 Å
• b: 12.6017 ± 0.0003 Å
• c: 17.6128 ± 0.0005 Å
• α: 86.624 ± 0.002°
• β: 73.878 ± 0.002°
• γ: 80.764 ± 0.002°
• Cell volume: 2310.38 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No