Information card for entry 2019801

Structure parameters

• Chemical name: 2-amino-1<i>H</i>-benzimidazolium 3-phenylpropynoate
• Formula: C16 H13 N3 O2
• Calculated formula: C16 H13 N3 O2
• SMILES: O=C([O-])C#Cc1ccccc1.Nc1[nH]c2c([nH+]1)cccc2
• 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: 11.9391 ± 0.0011 Å
• b: 11.3093 ± 0.001 Å
• c: 11.7865 ± 0.0011 Å
• α: 90°
• β: 118.531 ± 0.002°
• γ: 90°
• Cell volume: 1398.2 ± 0.2 ų
• Cell temperature: 100.1 K
• Ambient diffraction temperature: 100.15 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: 0.0465
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes