Information card for entry 2241339

Structure parameters

• Chemical name: (3<i>E</i>,5<i>E</i>)-3,5-Bis[4-(diethylazaniumyl)benzylidene]-1-methyl- 4-oxopiperidin-1-ium
• Formula: C28 H44 Cl3 N3 O3
• Calculated formula: C28 H44 Cl3 N3 O3
• Title of publication: Crystal structure of (3<i>E</i>,5<i>E</i>)-3,5-bis[4-(diethylazaniumyl)benzylidene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material
• Authors of publication: Nesterov, Volodymyr V.; Zakharov, Lev N.; Nesterov, Vladimir N.; Shulaev, Vladimir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: 1513 - 1515
• a: 10.0933 ± 0.0005 Å
• b: 12.0661 ± 0.0006 Å
• c: 13.7576 ± 0.0006 Å
• α: 97.759 ± 0.001°
• β: 110.795 ± 0.001°
• γ: 102.733 ± 0.001°
• Cell volume: 1485.46 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes