Information card for entry 4113411

Structure parameters

• Formula: C22 H29 N5 O S2 Zn
• Calculated formula: C22 H29 N5 O S2 Zn
• SMILES: [Zn]12(SC(C(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(C)C)Sc1ccccc1NC(=O)C
• Title of publication: Control of Thiolate Nucleophilicity and Specificity in Zinc Metalloproteins by Hydrogen Bonding: Lessons from Model Compound Studies
• Authors of publication: Jennifer N. Smith; Zahida Shirin; Carl J. Carrano
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 868 - 869
• a: 10.356 ± 0.002 Å
• b: 13.93 ± 0.003 Å
• c: 16.68 ± 0.003 Å
• α: 90°
• β: 92.29 ± 0.03°
• γ: 90°
• Cell volume: 2404.3 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections: 0.1066
• Weighted residual factors for significantly intense reflections: 0.0943
• Goodness-of-fit parameter for all reflections: 1
• Goodness-of-fit parameter for significantly intense reflections: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No