Information card for entry 4309782

Structure parameters

• Formula: C24 H38 Cl2 Fe2 N4 S2
• Calculated formula: C24 H38 Cl2 Fe2 N4 S2
• SMILES: [Fe]123([S]([Fe]45([S]1C(C[N]4(CCc1cccc[n]51)C)(C)C)Cl)C(C[N]2(C)CCc1[n]3cccc1)(C)C)Cl
• Title of publication: Phosphate Triester Hydrolysis Promoted by an N2S(thiolate)Zn Complex: Mechanistic Implications for the Metal-Dependent Reactivity of Peptide Deformylase
• Authors of publication: David P. Goldberg; Robert C. di Targiani; Frances Namuswe; Ellen C. Minnihan; SeChin Chang; Lev N. Zakharov; Arnold L. Rheingold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7559 - 7569
• a: 9.232 ± 0.003 Å
• b: 9.634 ± 0.003 Å
• c: 16.524 ± 0.005 Å
• α: 93.439 ± 0.017°
• β: 94.924 ± 0.018°
• γ: 107.698 ± 0.017°
• Cell volume: 1389.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No