Information card for entry 2232220

Structure parameters

• Chemical name: 4-Nitrobenzoic acid‒<i>N</i>-(pyrimidin-2-yl)aniline (1/1)
• Formula: C17 H14 N4 O4
• Calculated formula: C17 H14 N4 O4
• SMILES: O=C(O)c1ccc(N(=O)=O)cc1.N(c1ncccn1)c1ccccc1
• Title of publication: 4-Nitrobenzoic acid‒<i>N</i>-(pyrimidin-2-yl)aniline (1/1)
• Authors of publication: Aznan, Aina Mardia Akhmad; Abdullah, Zanariah; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3080 - o3081
• a: 12.7754 ± 0.0004 Å
• b: 25.7788 ± 0.0008 Å
• c: 9.5813 ± 0.0003 Å
• α: 90°
• β: 104.209 ± 0.004°
• γ: 90°
• Cell volume: 3058.92 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0697
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes