Information card for entry 2242017

Structure parameters

• Chemical name: Bis(4-carboxy-1<i>H</i>-imidazol-3-ium) tetrachloridozincate monohydrate
• Formula: C8 H12 Cl4 N4 O5 Zn
• Calculated formula: C8 H12 Cl4 N4 O5 Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].O.OC(=O)c1[nH]c[nH+]c1.OC(=O)c1[nH]c[nH+]c1
• Title of publication: Structural characterization of two tetrachloridozincate salts of 4-carboxy-1<i>H</i>-imidazol-3-ium: a salt hydrate and a co-crystal salt hydrate
• Authors of publication: Martens, Sean J.; Geiger, David K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 162 - 167
• a: 6.9094 ± 0.001 Å
• b: 7.5828 ± 0.0012 Å
• c: 16.468 ± 0.003 Å
• α: 79.455 ± 0.004°
• β: 84.489 ± 0.004°
• γ: 83.833 ± 0.004°
• Cell volume: 840.7 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0287
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes