Information card for entry 1543253

Structure parameters

• Common name: Benzimidazolium <i>L</i>-aspartate
• Chemical name: 1<i>H</i>-benzo[<i>d</i>]imidazol-3-ium 2-azaniumylsuccinate
• Formula: C11 H13 N3 O4
• Calculated formula: C11 H13 N3 O4
• SMILES: c1[nH]c2ccccc2[nH+]1.C(=O)(C[C@@H](C(=O)[O-])[NH3+])[O-]
• Title of publication: Benzimidazolium <small>L</small>-aspartate
• Authors of publication: Amudha, M.; Kumar, P. Praveen; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 5
• Pages of publication: x160677
• a: 8.9612 ± 0.0003 Å
• b: 5.0796 ± 0.0002 Å
• c: 12.5535 ± 0.0004 Å
• α: 90°
• β: 102.438 ± 0.001°
• γ: 90°
• Cell volume: 558.02 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes