Information card for entry 2213994

Structure parameters

• Chemical name: 3,5-Bis(4-dimethylaminobenzylidene)-1-propyl-4-piperidone
• Formula: C26 H33 N3 O
• Calculated formula: C26 H33 N3 O
• SMILES: O=C1C(=C/c2ccc(N(C)C)cc2)/CN(CCC)CC/1=C\c1ccc(N(C)C)cc1
• Title of publication: 3,5-Bis[4-(dimethylamino)benzylidene]-1-propyl-4-piperidone: a prospective biophotonic material
• Authors of publication: Vladimir N. Nesterov; Sergey S. Sarkisov; Michael J. Curley; Augustine Urbas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o3043 - o3044
• a: 14.72 ± 0.0009 Å
• b: 6.1434 ± 0.0004 Å
• c: 24.2503 ± 0.0016 Å
• α: 90°
• β: 92.262 ± 0.001°
• γ: 90°
• Cell volume: 2191.3 ± 0.2 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: 0.0853
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes