Information card for entry 2021994

Structure parameters

• Chemical name: 2-{[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]methyl}-1<i>H</i>-benzimidazol-3-ium chloride
• Formula: C11 H9 Cl3 N6
• Calculated formula: C11 H9 Cl3 N6
• SMILES: Clc1nc(NCc2[nH]c3ccccc3[nH+]2)nc(Cl)n1.[Cl-]
• Title of publication: Synthesis and crystallographic studies of two new 1,3,5-triazines
• Authors of publication: Patricio-Rangel, Emmanuel Blas; Tlahuextl, Margarita; Tlahuext, Hugo; Tapia-Benavides, Antonio Rafael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• a: 8.1958 ± 0.0005 Å
• b: 8.4184 ± 0.0005 Å
• c: 10.5965 ± 0.0006 Å
• α: 97.006 ± 0.005°
• β: 104.543 ± 0.005°
• γ: 91.138 ± 0.005°
• Cell volume: 701.43 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes