Information card for entry 4314877

Structure parameters

• Formula: C39.5 H54 Cl3 Fe N4 O2 S2
• Calculated formula: C39.5 H53.5 Cl3 Fe N4 O2 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: 13.7465 ± 0.0017 Å
• b: 16.541 ± 0.002 Å
• c: 19.16 ± 0.002 Å
• α: 90°
• β: 109.246 ± 0.002°
• γ: 90°
• Cell volume: 4113.1 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No