Information card for entry 4110840

Structure parameters

• Common name: SD01
• Chemical name: SD01
• Formula: C22 H40 Cl Fe N6 O3 S3
• Calculated formula: C22 H40 Cl Fe N6 O3 S3
• SMILES: [Fe]1234(S(=O)C(C(=[N]1CC[NH2]4)C)(C)C)SC(C(=[N]3CC[NH2]2)C)(C)C.[Cl-].S(=O)(=O)(c1ccccc1)N.N#CC
• Title of publication: How Does Single Oxygen Atom Addition Affect the Properties of an Fe-Nitrile Hydratase Analogue? The Compensatory Role of the Unmodified Thiolate
• Authors of publication: Priscilla Lugo-Mas; Abhishek Dey; Liang Xu; Steven D. Davin; Jason Benedict; Werner Kaminsky; Keith O. Hodgson; Britt Hedman; Edward I. Solomon; Julie A. Kovacs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 11211 - 11221
• a: 13.55 ± 0.0008 Å
• b: 9.918 ± 0.0006 Å
• c: 25.004 ± 0.0019 Å
• α: 90°
• β: 117.413 ± 0.002°
• γ: 90°
• Cell volume: 2982.9 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.125
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No