Information card for entry 4120738

Structure parameters

• Formula: C53 H64 Co N7 O
• Calculated formula: C53 H64 Co N7 O
• SMILES: C1=CN2C3=CC(C=C4N3[Co](=C3N4C=CN3c3c(cccc3C(C)C)C(C)C)(=C2N1c1c(cccc1C(C)C)C(C)C)[N]#N)C(C)(c1ccccc1)c1ccccc1.CCOCC
• Title of publication: Catalytic Hydrogenation Activity and Electronic Structure Determination of Bis(arylimidazol-2-ylidene)pyridine Cobalt Alkyl and Hydride Complexes
• Authors of publication: Renyuan Pony Yu; Jonathan M. Darmon; Carsten Milsmann; Grant W. Margulieux; S. Chantal E. Stieber; Serena DeBeer; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13168 - 13184
• a: 12.0909 ± 0.0003 Å
• b: 12.8468 ± 0.0003 Å
• c: 16.0768 ± 0.0004 Å
• α: 93.285 ± 0.002°
• β: 108.604 ± 0.002°
• γ: 93.618 ± 0.002°
• Cell volume: 2354.07 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No