Information card for entry 1542320

Structure parameters

• Formula: C85 H121.5 Fe2 N3.5 O6
• Calculated formula: C85 H121.5 Fe2 N3.5 O6
• Title of publication: Bimetallic iron‒iron and iron‒zinc complexes of the redox-active ONO pincer ligand
• Authors of publication: Wong, Janice L.; Higgins, Robert F.; Bhowmick, Indrani; Cao, David Xi; Szigethy, Géza; Ziller, Joseph W.; Shores, Matthew P.; Heyduk, Alan F.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1594
• a: 15.518 ± 0.001 Å
• b: 20.0893 ± 0.0013 Å
• c: 26.9179 ± 0.0018 Å
• α: 90°
• β: 104.175 ± 0.0009°
• γ: 90°
• Cell volume: 8136 ± 0.9 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No