Information card for entry 4300896

Structure parameters

• Formula: C30 H34 F3 N5 O2 S Zn
• Calculated formula: C30 H34 F3 N5 O2 S Zn
• SMILES: [Zn]12(Sc3ccccc3NC(=O)C(F)(F)F)Oc3c(C([n]4[n]1c(C)cc4C)[n]1[n]2c(C)cc1C)cc(C)cc3C(C)(C)C
• Title of publication: H-Bonding Interactions and Control of Thiolate Nucleophilicity and Specificity in Model Complexes of Zinc Metalloproteins
• Authors of publication: Jennifer N. Smith; Justin T. Hoffman; Zahida Shirin; Carl J. Carrano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 2012 - 2017
• a: 13.793 ± 0.003 Å
• b: 15.131 ± 0.005 Å
• c: 17.356 ± 0.009 Å
• α: 90.7 ± 0.03°
• β: 93.38 ± 0.03°
• γ: 114.84 ± 0.02°
• Cell volume: 3279 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1599
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections: 0.2163
• Weighted residual factors for significantly intense reflections: 0.1518
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No