Information card for entry 2011141

Structure parameters

• Common name: Lenac3
• Chemical name: 2-(4'-nitrophenylimino)-1,3,5-trimethyl-1,3,5-triazine-4,6,-dione
• Formula: C12 H13 N5 O4
• Calculated formula: C12 H13 N5 O4
• SMILES: O=C1N(C(=O)N(C(N1C)=Nc1ccc(N(=O)=O)cc1)C)C
• Title of publication: 3,5-Dimethyl-6-(4-nitroanilino)-2,3,4,5-tetrahydro-1,3,5-triazine-2,4-dione, (II), 3,5-dimethyl-6-(<i>N</i>-methyl-4-nitroanilino)-2,3,4,5-tetrahydro-1,3,5-triazine-2,4-dione, (III), and 1,3,5-trimethyl-6-(4-nitrophenylimino)-1,3,5-triazinane-2,4-dione, (IV)
• Authors of publication: Taycher, Hellena; Shteiman, Vitaly; Botoshansky, Mark; Kaftory, Menahem
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 832 - 835
• a: 11.127 ± 0.0006 Å
• b: 9.195 ± 0.0009 Å
• c: 13.094 ± 0.0011 Å
• α: 90°
• β: 101.264 ± 0.005°
• γ: 90°
• Cell volume: 1313.88 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes