Information card for entry 4104877

Structure parameters

• Formula: C44 H20 F8 Fe N5 O3
• Calculated formula: C44 H20 F8 Fe N5 O3
• Title of publication: Heme/O2/.NO Nitric Oxide Dioxygenase (NOD) Reactivity: Phenolic Nitration via a Putative Heme-Peroxynitrite Intermediate
• Authors of publication: Mark P. Schopfer; Biplab Mondal; Dong-Heon Lee; Amy A. N. Sarjeant; Kenneth D. Karlin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11304 - 11305
• a: 12.423 ± 0.003 Å
• b: 12.716 ± 0.002 Å
• c: 12.478 ± 0.002 Å
• α: 90°
• β: 114.238 ± 0.019°
• γ: 90°
• Cell volume: 1797.4 ± 0.7 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No