Information card for entry 4309781

Structure parameters

• Formula: C25 H42 Br2 N4 Ni2 O S2
• Calculated formula: C24 H38 Br2 N4 Ni2 S2
• SMILES: c1[n]2c(ccc1)CC[N]1(C)CC([S]3[Ni]21[S]1C(C[N]2(CCc4cccc[n]4[Ni]312)C)(C)C)(C)C.[Br-].[Br-]
• 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: 11.2082 ± 0.0017 Å
• b: 6.2933 ± 0.0009 Å
• c: 21.808 ± 0.003 Å
• α: 90°
• β: 102.352 ± 0.003°
• γ: 90°
• Cell volume: 1502.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No