Information card for entry 1515196

Structure parameters

• Formula: C23 H19 N3 O3 S3 Zn
• Calculated formula: C23 H19 N3 O3 S3 Zn
• SMILES: [Zn]123(OC(=O)O)[n]4c(SC3(Sc3[n]1cccc3)Sc1[n]2cccc1)cccc4.c1ccccc1
• Title of publication: Structural characterization of zinc bicarbonate compounds relevant to the mechanism of action of carbonic anhydrase
• Authors of publication: Sattler, Wesley; Parkin, Gerard
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 2015
• a: 8.928 ± 0.0007 Å
• b: 14.6268 ± 0.0012 Å
• c: 18.4948 ± 0.0015 Å
• α: 90°
• β: 103.861 ± 0.001°
• γ: 90°
• Cell volume: 2344.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No