Information card for entry 2013679

Structure parameters

• Chemical name: 2-Aminobenzimidazolium O-ethyl malonate
• Formula: C12 H15 N3 O4
• Calculated formula: C12 H15 N3 O4
• SMILES: [O-]C(=O)CC(=O)OCC.Nc1[nH]c2ccccc2[nH+]1
• Title of publication: 2-Aminobenzimidazolium <i>O</i>-ethyl malonate: eight independent N—H···O hydrogen bonds generate sheets
• Authors of publication: Low, John N.; Cobo, Justo; Abonia, Rodrigo; Insuasty, Braulio; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o669 - o671
• a: 12.0121 ± 0.0002 Å
• b: 10.5379 ± 0.0002 Å
• c: 20.8249 ± 0.0006 Å
• α: 90°
• β: 94.755 ± 0.0008°
• γ: 90°
• Cell volume: 2626.99 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0928
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes