Information card for entry 4102243

Structure parameters

• Formula: C36 H30 Fe0.5 N3.5 O4.5 P2
• Calculated formula: C36 H30 Fe0.5 N3.5 O4.5 P2
• Title of publication: Roles of the Distinct Electronic Structures of the {Fe(NO)2}9 and {Fe(NO)2}10 Dinitrosyliron Complexes in Modulating Nitrite Binding Modes and Nitrite Activation Pathways
• Authors of publication: Fu-Te Tsai; Pei-Lin Chen; Wen-Feng Liaw
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5290 - 5299
• a: 19.6091 ± 0.0016 Å
• b: 16.4478 ± 0.0014 Å
• c: 19.8447 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6400.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No