Information card for entry 4314879

Structure parameters

• Formula: C37 H44 Cl2 Fe N4.5 O2.75 S2
• Calculated formula: C37 H44 Cl2 Fe N4.5 O2.75 S2
• Title of publication: Binding of Nitric Oxide to a Synthetic Model of Iron-Containing Nitrile Hydratase (Fe-NHase) and Its Photorelease: Relevance to Photoregulation of Fe-NHase by NO
• Authors of publication: Michael J. Rose; Nolan M. Betterley; Allen G. Oliver; Pradip K. Mascharak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1854 - 1864
• a: 13.4773 ± 0.0012 Å
• b: 16.3851 ± 0.0015 Å
• c: 18.9445 ± 0.0017 Å
• α: 78.98 ± 0.001°
• β: 79.4 ± 0.001°
• γ: 72.81 ± 0.001°
• Cell volume: 3886.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.092
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No