Information card for entry 1543661

Structure parameters

• Chemical name: 1<i>H</i>-Benzo[<i>d</i>]imidazol-3-ium (<i>Z</i>)-3-carboxyprop-2-enoate
• Formula: C11 H10 N2 O4
• Calculated formula: C11 H10 N2 O4
• SMILES: c12ccccc1[nH+]c[nH]2.C(=O)(/C=C\C(=O)O)[O-]
• Title of publication: 1<i>H</i>-Benzo[<i>d</i>]imidazol-3-ium (<i>Z</i>)-3-carboxyprop-2-enoate
• Authors of publication: Amudha, M.; Gunasekaran, B.; Kumar, P. Praveen; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161025
• a: 12.8062 ± 0.0018 Å
• b: 5.4759 ± 0.0008 Å
• c: 15.84 ± 0.002 Å
• α: 90°
• β: 92.709 ± 0.004°
• γ: 90°
• Cell volume: 1109.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.118
• 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: Yes