Information card for entry 4345264

Structure parameters

• Formula: C24 H24 Ca Co F6 N2 O12 S2
• Calculated formula: C24 H24 Ca Co F6 N2 O12 S2
• SMILES: [Co]123([N]4=Cc5c([O]26)c([O]2CC[O]7CC[O]8CC[O]9c%10cccc(C=[N]1CC4)c%10O3)ccc5)OS(=O)(C(F)(F)F)=[O][Ca]26789OS(=O)(=O)C(F)(F)F
• Title of publication: Redox Potential and Electronic Structure Effects of Proximal Nonredox Active Cations in Cobalt Schiff Base Complexes.
• Authors of publication: Reath, Alexander H.; Ziller, Joseph W.; Tsay, Charlene; Ryan, Austin J.; Yang, Jenny Y.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 3713 - 3718
• a: 9.5174 ± 0.0012 Å
• b: 11.7536 ± 0.0015 Å
• c: 15.397 ± 0.002 Å
• α: 102.059 ± 0.0015°
• β: 97.3169 ± 0.0015°
• γ: 112.308 ± 0.0014°
• Cell volume: 1517.1 ± 0.3 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No