Information card for entry 2231938

Structure parameters

• Chemical name: <i>N</i>^4^,<i>N</i>^6^-Dimethyl-5-nitro-<i>N</i>^4^,<i>N</i>^6^- diphenylpyrimidine-4,6-diamine
• Formula: C18 H17 N5 O2
• Calculated formula: C18 H17 N5 O2
• SMILES: O=N(=O)c1c(N(c2ccccc2)C)ncnc1N(c1ccccc1)C
• Title of publication: <i>N</i>^4^,<i>N</i>^6^-Dimethyl-5-nitro-<i>N</i>^4^,<i>N</i>^6^-diphenylpyrimidine-4,6-diamine
• Authors of publication: Shi, Fuqiang; Zhu, Li-Hong; Zhang, Long; Li, Ya-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2559
• a: 10.794 ± 0.002 Å
• b: 7.0019 ± 0.0014 Å
• c: 23.65 ± 0.006 Å
• α: 90°
• β: 109.02 ± 0.03°
• γ: 90°
• Cell volume: 1689.8 ± 0.7 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: 0.1615
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes