Information card for entry 2011189

Structure parameters

• Chemical name: N-[(E,2E)-3-(4-methoxyphenyl)-2-propenylidene]-3-nitroaniline
• Formula: C16 H14 N2 O3
• Calculated formula: C16 H14 N2 O3
• SMILES: N(=C\C=C\c1ccc(OC)cc1)/c1cc(N(=O)=O)ccc1
• Title of publication: A combinatorial chemistry approach to new materials for non-linear optics. I. Five Schiff bases
• Authors of publication: Vladimir N. Nesterov; Tatiana V. Timofeeva; Oleg Ya. Borbulevych; Mikhail Yu. Antipin; Ronald D. Clark
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 971 - 975
• a: 15.7883 ± 0.0008 Å
• b: 3.9239 ± 0.0002 Å
• c: 22.6063 ± 0.0011 Å
• α: 90°
• β: 105.767 ± 0.001°
• γ: 90°
• Cell volume: 1347.8 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections: 0.89
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes