Information card for entry 2311190

Structure parameters

• Chemical name: Amino[(1<i>H</i>-benzimidazol-2-yl)amino]methaniminium 4-methylbenzenesulfonate
• Formula: C15 H17 N5 O3 S
• Calculated formula: C15 H17 N5 O3 S
• SMILES: [nH]1c2ccccc2nc1[NH+]=C(N)N.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: Amino-[(1H-benzimidazol-2-yl)amino]-methaniminium 4-methyl-benzene-sulfonate.
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Elremaily, Mahmoud A. A.; Ali, Ali M.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 10
• Pages of publication: o1543 - 4
• a: 12.3821 ± 0.0004 Å
• b: 17.8077 ± 0.0007 Å
• c: 14.5112 ± 0.0005 Å
• α: 90°
• β: 90.013 ± 0.002°
• γ: 90°
• Cell volume: 3199.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No