Information card for entry 1515198

Structure parameters

• Formula: C40.75 H36 N6 O2 S6 Zn2
• Calculated formula: C40.75 H36 N6 O2 S6 Zn2
• 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: 12.632 ± 0.003 Å
• b: 15.474 ± 0.003 Å
• c: 22.903 ± 0.005 Å
• α: 93.59 ± 0.003°
• β: 96.263 ± 0.003°
• γ: 107.39 ± 0.003°
• Cell volume: 4225.2 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1762
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No