Information card for entry 4104019

Structure parameters

• Formula: C29 H28 Co F3 N6 O4 S
• Calculated formula: C29 H28 Co F3 N6 O4 S
• SMILES: [Co]1234([n]5ccccc5C=[N]1C=c1n2cccc1)[n]1ccccc1C=[N]3C=c1n4cccc1.S(=O)(=O)([O-])C(F)(F)F.O1CCCC1
• Title of publication: Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2
• Authors of publication: Brenda A. Frazier; Peter T. Wolczanski; Emil B. Lobkovsky; Thomas R. Cundari
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3428 - 3429
• a: 30.8068 ± 0.0012 Å
• b: 14.4243 ± 0.0005 Å
• c: 18.5224 ± 0.0007 Å
• α: 90°
• β: 126.141 ± 0.002°
• γ: 90°
• Cell volume: 6646.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No