Information card for entry 2311675

Structure parameters

• Common name: 2,4-dinitrobenzylidene-p-phenylaminoaniline
• Chemical name: N-[4-(2,4-dinitrobenzylideneamino)phenyl]phenylamine
• Formula: C19 H14 N4 O4
• Calculated formula: C19 H14 N4 O4
• SMILES: O=N(=O)c1c(/C=N/c2ccc(Nc3ccccc3)cc2)ccc(N(=O)=O)c1
• Title of publication: Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics.
• Authors of publication: Souza, Talita Evelyn; Rosa, Iara Maria Landre; Legendre, Alexandre Oliveira; Paschoal, Diego; Maia, Lauro J. Q.; Dos Santos, Hélio F; Matins, Felipe Terra; Doriguetto, Antonio Carlos
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 4
• Pages of publication: 416 - 426
• a: 6.5715 ± 0.0002 Å
• b: 15.0533 ± 0.0004 Å
• c: 17.0598 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1687.6 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No