Information card for entry 4086690

Structure parameters

• Formula: C160 H200 Co4 Fe4 N8 O8
• Calculated formula: C160 H200 Co4 Fe4 N8 O8
• SMILES: C1c2cc(cc(c2O[Co]23[N]=1[c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[c]4([cH]1[cH]8[cH]9[cH]%104)[N]1=Cc4cc(cc(c4O[Co]41[N](=Cc1cc(cc(c1O4)C(C)(C)C)C(C)(C)C)[c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[c]4([cH]1[cH]8[cH]9[cH]%104)[N]1=Cc4cc(cc(c4O[Co]41[N](=Cc1cc(cc(c1O4)C(C)(C)C)C(C)(C)C)[c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[c]4([cH]1[cH]8[cH]9[cH]%104)[N]1=Cc4cc(cc(c4O[Co]41[N](=Cc1cc(cc(c1O4)C(C)(C)C)C(C)(C)C)[c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[c]4([cH]1[cH]%10[cH]8[cH]94)[N]2=Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Redox-Switchable Hydroelementation of a Cobalt Complex Supported by a Ferrocene-Based Ligand
• Authors of publication: Shepard, Scott M.; Diaconescu, Paula L.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 15
• Pages of publication: 2446
• a: 30.098 ± 0.002 Å
• b: 30.098 ± 0.002 Å
• c: 18.8104 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17040 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No