Information card for entry 4314878

Structure parameters

• Formula: C60 H66 Cl4 Fe2 N10 O6 S4
• Calculated formula: C60 H66 Cl4 Fe2 N10 O6 S4
• SMILES: c12N3[Fe]45(N(c1cc(Cl)c(c2)Cl)C(=O)c1ccccc1S4)(N=O)[S](c1ccccc1C3=O)[Fe]123(N(C(=O)c4c(cccc4)[S]52)c2cc(c(cc2N1C(=O)c1ccccc1S3)Cl)Cl)N=O.[N+](CC)(CC)(CC)CC.N#CC.[N+](CC)(CC)(CC)CC.N#CC
• 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: 10.619 ± 0.002 Å
• b: 12.631 ± 0.003 Å
• c: 13.651 ± 0.003 Å
• α: 66.951 ± 0.004°
• β: 69.002 ± 0.004°
• γ: 71.607 ± 0.004°
• Cell volume: 1539.9 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0731
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No