Information card for entry 4123021

Structure parameters

• Formula: C37 H51 F3 Fe N7 O4 S
• Calculated formula: C37 H51 F3 Fe N7 O4 S
• Title of publication: Facile Nitrite Reduction in a Non-heme Iron System: Formation of an Iron(III)-Oxo.
• Authors of publication: Matson, Ellen M.; Park, Yun Ji; Fout, Alison R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141203122255000
• a: 12.7759 ± 0.0005 Å
• b: 13.4483 ± 0.0005 Å
• c: 13.7997 ± 0.0005 Å
• α: 63.766 ± 0.001°
• β: 74.697 ± 0.002°
• γ: 64.887 ± 0.001°
• Cell volume: 1917.2 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No