Information card for entry 2011191

Structure parameters

• Chemical name: N-{(E,2E)-3-[4-(dimethylamino)phenyl]-2-propenylidene}-3-nitroaniline
• Formula: C17 H17 N3 O2
• Calculated formula: C17 H17 N3 O2
• SMILES: N(=C\C=C\c1ccc(N(C)C)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: 6.791 ± 0.0014 Å
• b: 10.204 ± 0.002 Å
• c: 12.185 ± 0.002 Å
• α: 113.2 ± 0.03°
• β: 98.97 ± 0.03°
• γ: 95.53 ± 0.03°
• Cell volume: 754.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections: 0.1961
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections: 0.987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No