Information card for entry 1546723

Structure parameters

• Chemical name: 6-Amino-3,4-dimethyl-1,2,4-triazin-1-ium 2-anilinobenzoate‒3-amino-5,6-dimethyl-1,2,4-triazine (1/1)
• Formula: C23 H27 N9 O2
• Calculated formula: C23 H27 N9 O2
• SMILES: [O-]C(=O)c1ccccc1Nc1ccccc1.n1[nH+]c(N)nc(c1C)C.n1nc(N)nc(c1C)C
• Title of publication: 6-Amino-3,4-dimethyl-1,2,4-triazin-1-ium 2-anilinobenzoate‒3-amino-5,6-dimethyl-1,2,4-triazine (1/1)
• Authors of publication: Sangeetha, Ramalingam; Balasubramani, Kasthuri; Thanigaimani, Kaliyaperumal; Razak, Ibrahim Abdul
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 6
• Pages of publication: x170829
• a: 7.5018 ± 0.0003 Å
• b: 7.6661 ± 0.0003 Å
• c: 21.4332 ± 0.0009 Å
• α: 93.743 ± 0.001°
• β: 94.776 ± 0.001°
• γ: 106.197 ± 0.001°
• Cell volume: 1174.52 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0628
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes