Information card for entry 4133129

Structure parameters

• Common name: 2-OAc
• Chemical name: [Fe2((Py2PhO2)MP)(OAc)2](CoCp2)
• Formula: C51 H53 Cl4 Co Fe2 N4 O7
• Calculated formula: C51 H53 Cl4 Co Fe2 N4 O7
• Title of publication: Non-Heme Diiron Model Complexes Can Mediate Direct NO Reduction: Mechanistic Insight into Flavodiiron NO Reductases.
• Authors of publication: Dong, Hai T.; White, Corey J.; Zhang, Bo; Krebs, Carsten; Lehnert, Nicolai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 41
• Pages of publication: 13429 - 13440
• a: 31.9639 ± 0.0007 Å
• b: 19.6929 ± 0.0003 Å
• c: 18.4105 ± 0.0004 Å
• α: 90°
• β: 108.64 ± 0.002°
• γ: 90°
• Cell volume: 10980.8 ± 0.4 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0668
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No