Information card for entry 1515197

Structure parameters

• Formula: C35 H28 N6 O3.5 S6 Zn2
• Calculated formula: C35 H28 N6 O3.5 S6 Zn2
• SMILES: [Zn]1234([O]=C5[O]1[Zn]16(O5)[n]5c(SC6(Sc6[n]1cccc6)Sc1ncccc1)cccc5)[n]1c(SC4(Sc4[n]2cccc4)Sc2[n]3cccc2)cccc1.O1CCCC1
• 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: 31.669 ± 0.006 Å
• b: 8.7545 ± 0.0018 Å
• c: 28.505 ± 0.006 Å
• α: 90°
• β: 108.802 ± 0.003°
• γ: 90°
• Cell volume: 7481 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No