Information card for entry 2007712

Structure parameters

• Chemical name: 1,4-Benzenediamine N-[(3-nitrophenyl)methylene]
• Formula: C13 H11 N3 O2
• Calculated formula: C13 H11 N3 O2
• SMILES: O=N(=O)c1cccc(/C=N/c2ccc(N)cc2)c1
• Title of publication: <i>N</i>-(3-Nitrobenzylidene)-<i>p</i>-phenylenediamine
• Authors of publication: Yang, Qing-chuan; Tang, You-qi; Yang, Wen-jun; Chen, Hui-ying
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1532 - 1534
• a: 9.617 ± 0.002 Å
• b: 10.209 ± 0.002 Å
• c: 12.721 ± 0.003 Å
• α: 90°
• β: 110.55 ± 0.03°
• γ: 90°
• Cell volume: 1169.5 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No