Information card for entry 2017037

Structure parameters

• Chemical name: 2,2'-biimidazol-1-ium 2,2'-iminiodiacetate chloride
• Formula: C10 H14 Cl N5 O4
• Calculated formula: C10 H14 Cl N5 O4
• SMILES: c1([nH]cc[nH+]1)c1[nH]cc[nH+]1.C(C(=O)[O-])[NH2+]CC(=O)[O-].[Cl-]
• Title of publication: The crucial role of C—H···O and C=O···π interactions in the building of three-dimensional structures of dicarboxylic acid‒biimidazole compounds
• Authors of publication: Gao, Xiao-Li; Lu, Li-Ping; Zhu, Miao-Li
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o123 - o127
• a: 5.3095 ± 0.0013 Å
• b: 22.941 ± 0.006 Å
• c: 5.7023 ± 0.0014 Å
• α: 90°
• β: 107.93 ± 0.003°
• γ: 90°
• Cell volume: 660.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes