Information card for entry 2019800

Structure parameters

• Chemical name: 2-amino-1<i>H</i>-benzimidazolium 2-octynoate
• Formula: C15 H19 N3 O2
• Calculated formula: C15 H19 N3 O2
• SMILES: [O-]C(=O)C#CCCCCC.Nc1[nH]c2ccccc2[nH+]1
• Title of publication: Charge-assisted hydrogen bonding in salts of 2-amino-1<i>H</i>-benzimidazole with 3-phenylpropynoic acid and oct-2-ynoic acid
• Authors of publication: Arderne, Charmaine; Olivier, Denise K.; Ndinteh, Derek T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• a: 9.295 ± 0.003 Å
• b: 13.713 ± 0.005 Å
• c: 11.81 ± 0.004 Å
• α: 90°
• β: 101.638 ± 0.005°
• γ: 90°
• Cell volume: 1474.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 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: 0.1562
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes