Information card for entry 4104547

Structure parameters

• Formula: C35 H40 Cl2 Fe N6 O3 S2
• Calculated formula: C35 H40 Cl2 Fe N6 O3 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: 9.6049 ± 0.0019 Å
• b: 9.6051 ± 0.0019 Å
• c: 19.251 ± 0.004 Å
• α: 82.72 ± 0.03°
• β: 82.65 ± 0.03°
• γ: 88.48 ± 0.03°
• Cell volume: 1747.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0974
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.2233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No