Information card for entry 2219946

Structure parameters

• Chemical name: 3-(Benzimidazolium-2-yl)propionate dihydrate
• Formula: C10 H14 N2 O4
• Calculated formula: C10 H14 N2 O4
• SMILES: [O-]C(=O)CCc1[nH]c2ccccc2[nH+]1.O.O
• Title of publication: 3-(Benzimidazolium-2-yl)propionate dihydrate
• Authors of publication: Xiao, Xin; Zhang, Yun-Qiang; Xue, Sai-Feng; Tao, Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2066
• a: 18.444 ± 0.003 Å
• b: 4.973 ± 0.0008 Å
• c: 11.9097 ± 0.0019 Å
• α: 90°
• β: 94.53 ± 0.005°
• γ: 90°
• Cell volume: 1089 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes