Information card for entry 2022121

Structure parameters

• Common name: 1-(<i>o</i>-Tolyl)biguanidium chloride
• Chemical name: 2-[Amino(iminiumyl)methyl]-1-(2-methylphenyl)guanidine chloride
• Formula: C9 H14 Cl N5
• Calculated formula: C9 H14 Cl N5
• SMILES: [Cl-].N(=C(N)N)C(=[NH+]c1c(cccc1)C)N
• Title of publication: Synthesis, structural elucidation, characterization and theoretical DFT study of 1-(<i>o</i>-tolyl)biguanidium chloride
• Authors of publication: Kaabi, Kamel; Klai, Kacem; Wenger, Emmanuel; Jelsch, Christian; Lefebvre, Frédéric; Nasr, Cherif Ben
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• a: 18.464 ± 0.0007 Å
• b: 13.7652 ± 0.0006 Å
• c: 9.3158 ± 0.0003 Å
• α: 90°
• β: 98.847 ± 0.004°
• γ: 90°
• Cell volume: 2339.54 ± 0.16 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes