Information card for entry 2203526

Structure parameters

• Chemical name: 4-Dimethylamino-6-(1-methyl-4-nitro-1H-pyrrol-2-yl)-1,3,5-triazine-2-amine dimethylformamide solvate
• Formula: C13 H20 N8 O3
• Calculated formula: C13 H20 N8 O3
• SMILES: Cn1c(cc(c1)N(=O)=O)c1nc(N)nc(n1)N(C)C.C(=O)N(C)C
• Title of publication: 4-Dimethylamino-6-(1-methyl-4-nitro-1<i>H</i>-pyrrol-2-yl)-1,3,5-triazine-2-amine dimethylformamide solvate
• Authors of publication: Lu, Liping; Qin, Shidong; Zhu, Miaoli; Yang, Pin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o583 - o585
• a: 15.81 ± 0.003 Å
• b: 7.299 ± 0.002 Å
• c: 28.55 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3294.6 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes