Information card for entry 1515194

Structure parameters

• Formula: C31 H47 B N6 O3 Zn
• Calculated formula: C31 H47 B N6 O3 Zn
• SMILES: [Zn]123(OC(=[O]1)O)[n]1n([BH](n4[n]2c(cc4C)C(C)(C)C)n2[n]3c(cc2C)C(C)(C)C)c(C)cc1C(C)(C)C.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: 10.75 ± 0.004 Å
• b: 19.725 ± 0.007 Å
• c: 15.634 ± 0.005 Å
• α: 90°
• β: 91.283 ± 0.006°
• γ: 90°
• Cell volume: 3314 ± 2 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: 0.1079
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No