Information card for entry 4110841

Structure parameters

• Common name: ADIT_OX_Zn
• Chemical name: ADIT_OX_Zn
• Formula: C14 H30 Cl3 Fe N4 O S2 Zn
• Calculated formula: C14 H30 Cl3 Fe N4 O S2 Zn
• SMILES: [Zn](Cl)(Cl)(Cl)[O]=S1[Fe]234(SC(C(=[N]4CC[NH2]3)C)(C)C)[NH2]CC[N]2=C(C1(C)C)C
• 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: 15.461 ± 0.0005 Å
• b: 14.468 ± 0.0006 Å
• c: 20.536 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4593.7 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1452
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No