Information card for entry 2240149

Structure parameters

• Common name: 1<i>H</i>,1'<i>H</i>-[2,2'-Biimidazol]-3-ium hydrogen tartrate hemihydrate
• Chemical name: 1<i>H</i>,1'<i>H</i>-[2,2'-Biimidazol]-3-ium 3-carboxy-2,3-dihydroxypropanoate hemihydrate
• Formula: C10 H13 N4 O6.5
• Calculated formula: C10 H13 N4 O6.5
• SMILES: c1c[nH]c(c2[nH]cc[nH+]2)n1.C(=O)([C@@H]([C@H](C(=O)O)O)O)[O-].O
• Title of publication: Crystal structure of 1<i>H</i>,1'<i>H</i>-[2,2'-biimidazol]-3-ium hydrogen tartrate hemihydrate
• Authors of publication: Gao, Xiao-Li; Bian, Li-Fang; Guo, Shao-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1221 - o1222
• a: 19.3211 ± 0.0013 Å
• b: 4.8198 ± 0.0002 Å
• c: 16.1795 ± 0.001 Å
• α: 90°
• β: 122.694 ± 0.007°
• γ: 90°
• Cell volume: 1267.99 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes