Information card for entry 4121341

Structure parameters

• Formula: C56 H54 B3 F12 Fe2 N17 O3
• Calculated formula: C54 H51 B3 F12 Fe2 N16 O3
• Title of publication: Nitrite Activation to Nitric Oxide via One-fold Protonation of Iron(II)-O,O-nitrito Complex: Relevance to the Nitrite Reductase Activity of Deoxyhemoglobin and Deoxyhemerythrin
• Authors of publication: Chih-Chin Tsou; Wan-Lin Yang; Wen-Feng Liaw
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18758 - 18761
• a: 12.723 ± 0.002 Å
• b: 15.038 ± 0.003 Å
• c: 17.505 ± 0.003 Å
• α: 87.696 ± 0.007°
• β: 87.126 ± 0.008°
• γ: 68.291 ± 0.007°
• Cell volume: 3106.9 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1712
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.2218
• Weighted residual factors for all reflections included in the refinement: 0.2462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No