Information card for entry 4300895

Structure parameters

• Formula: C40 H40 N6 O4 S2 Zn2
• Calculated formula: C42.6667 H44 N6.66667 O2.66667 S1.33333 Zn1.33333
• SMILES: [Zn]12([n]3[n](c(C)cc3C)C([n]3[n]1c(cc3C)C)C(O2)(c1ccccc1)c1ccccc1)Sc1ccccc1NC(=O)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: 34.5132 ± 0.0009 Å
• b: 8.4159 ± 0.0002 Å
• c: 20.7128 ± 0.0005 Å
• α: 90°
• β: 95.09 ± 0.001°
• γ: 90°
• Cell volume: 5992.5 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0637
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No