Information card for entry 2016670

Structure parameters

• Chemical name: 2-(2-aminophenyl)-1<i>H</i>-benzimidazol-3-ium dihydrogen phosphate
• Formula: C13 H14 N3 O4 P
• Calculated formula: C13 H14 N3 O4 P
• SMILES: [nH]1c2c([nH+]c1c1c(cccc1)N)cccc2.OP(=O)([O-])O
• Title of publication: Hydrogen-bonded sheets in 2-(2-aminophenyl)-1<i>H</i>-benzimidazol-3-ium dihydrogen phosphate
• Authors of publication: Shylaja, S.; Mahendra, K. N.; Varma, K. B. R.; Narasimhamurthy, T.; Rathore, R. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o361 - o363
• a: 18.37 ± 0.0011 Å
• b: 10.005 ± 0.0013 Å
• c: 7.9145 ± 0.0014 Å
• α: 90°
• β: 113.575 ± 0.002°
• γ: 90°
• Cell volume: 1333.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes