Information card for entry 2311676

Structure parameters

• Common name: p-nitrobenzylidene-p-diethylaminoaniline
• Chemical name: N-[4-(4-Nitrobenzylideneamino)phenyl]diethylamine
• Formula: C17 H19 N3 O2
• Calculated formula: C17 H19 N3 O2
• SMILES: O=N(=O)c1ccc(/C=N/c2ccc(N(CC)CC)cc2)cc1
• 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: 16.1019 ± 0.0005 Å
• b: 7.6028 ± 0.0003 Å
• c: 12.3616 ± 0.0004 Å
• α: 90°
• β: 91.615 ± 0.003°
• γ: 90°
• Cell volume: 1512.7 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No