Information card for entry 2016433

Structure parameters

• Chemical name: 3,5-Bis{3-[4-(dimethylamino)phenyl]prop-2-enylidene}-1-methyl-4-piperidone
• Formula: C28 H33 N3 O
• Calculated formula: C28 H33 N3 O
• SMILES: O=C1/C(=C/C=C/c2ccc(N(C)C)cc2)CN(C)C/C1=C\C=C\c1ccc(N(C)C)cc1
• Title of publication: 3,5-Bis{3-[4-(dimethylamino)phenyl]prop-2-enylidene}-1-methyl-4-piperidone and 3,5-bis[3-(4-methoxyphenyl)prop-2-enylidene]-1-methyl-4-piperidone: potential biophotonic materials
• Authors of publication: Vladimir N. Nesterov; Lev N. Zakharov; Sergey S. Sarkisov; Michael J. Curley; Augustine Urbas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o73 - o75
• a: 15.5459 ± 0.0016 Å
• b: 6.1017 ± 0.0006 Å
• c: 25.163 ± 0.003 Å
• α: 90°
• β: 100.539 ± 0.002°
• γ: 90°
• Cell volume: 2346.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0701
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes