Information card for entry 1515199

Structure parameters

• Formula: C33 H24 N6 O3 S6 Zn2
• Calculated formula: C33 H24 N6 O3 S6 Zn2
• SMILES: [Zn]1234([O]5[Zn]678([O]=C5O1)[n]1c(SC8(Sc5[n]6cccc5)Sc5[n]7cccc5)cccc1)[n]1c(SC4(Sc4[n]2cccc4)Sc2[n]3cccc2)cccc1
• 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: 8.8656 ± 0.0009 Å
• b: 28.048 ± 0.003 Å
• c: 14.4431 ± 0.0015 Å
• α: 90°
• β: 102.816 ± 0.002°
• γ: 90°
• Cell volume: 3502 ± 0.6 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: 0.1413
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No