Information card for entry 1515195

Structure parameters

• Formula: C39 H30 N6 O3 S6 Zn2
• Calculated formula: C39 H30 N6 O3 S6 Zn2
• SMILES: [Zn]123([O]=C4O[Zn]56(O4)[n]4c(SC6(Sc6[n]5cccc6)Sc5ncccc5)cccc4)[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: 22.3176 ± 0.0017 Å
• b: 10.4067 ± 0.0008 Å
• c: 17.2733 ± 0.0014 Å
• α: 90°
• β: 99.229 ± 0.001°
• γ: 90°
• Cell volume: 3959.8 ± 0.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.1231
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No