Information card for entry 2240979

Structure parameters

• Common name: WR99210
• Chemical name: 4,6-Diamino-2,2-dimethyl-3-[3-(2,4,5-trichlorophenoxy)propoxy]-2,3-dihydro-1,3,5-triazin-1-ium chloride methanol monosolvate
• Formula: C15 H23 Cl4 N5 O3
• Calculated formula: C15 H23 Cl4 N5 O3
• SMILES: Clc1c(OCCCON2C(=NC(=[NH+]C2(C)C)N)N)cc(Cl)c(Cl)c1.[Cl-].OC
• Title of publication: Crystal structure of 4,6-diamino-2,2-dimethyl-3-[3-(2,4,5-trichlorophenoxy)propoxy]-2,3-dihydro-1,3,5-triazin-1-ium chloride methanol monosolvate
• Authors of publication: Khongsuk, Pattarapol; Prabpai, Samran; Kongsaeree, Palangpon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o608 - o609
• a: 8.593 ± 0.0004 Å
• b: 9.351 ± 0.0003 Å
• c: 14.697 ± 0.0007 Å
• α: 75.422 ± 0.003°
• β: 78.226 ± 0.0019°
• γ: 70.194 ± 0.003°
• Cell volume: 1066.13 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes