Information card for entry 4104548

Structure parameters

• Formula: C42 H56.5 Cl2 Fe N5.5 O3.5 S2
• Calculated formula: C42 H51.5 Cl2 Fe N5.5 O3.5 S2
• Title of publication: Thiolate S-Oxygenation Controls Nitric Oxide (NO) Photolability of a Synthetic Iron Nitrile Hydratase (Fe-NHase) Model Derived from Mixed Carboxamide/Thiolate Ligand
• Authors of publication: Michael J. Rose; Nolan M. Betterley; Pradip K. Mascharak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8340 - 8341
• a: 13.4564 ± 0.0014 Å
• b: 18.4 ± 0.002 Å
• c: 18.93 ± 0.002 Å
• α: 86.35 ± 0.001°
• β: 79.84 ± 0.001°
• γ: 79.015 ± 0.001°
• Cell volume: 4526.8 ± 0.8 ų
• Cell temperature: 153 ± 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: 0.0958
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No