Information card for entry 2233321

Structure parameters

• Chemical name: (<i>Z</i>)-1,1-Dicyano-2-(4-fluorophenyl)-3-(1-hexylpyridin-1-ium-4- yl)prop-2-en-1-ide
• Formula: C22 H22 F N3
• Calculated formula: C22 H22 F N3
• SMILES: Fc1ccc(cc1)C(C=C1C=CN(C=C1)CCCCCC)=C(C#N)C#N
• Title of publication: (<i>Z</i>)-1,1-Dicyano-2-(4-fluorophenyl)-3-(1-hexylpyridin-1-ium-4-yl)prop-2-en-1-ide
• Authors of publication: Hao, Wen-Hui; Wang, Cheng; Qian, Gang; Wang, Zhi-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o82
• a: 10.485 ± 0.003 Å
• b: 8.809 ± 0.002 Å
• c: 21.313 ± 0.005 Å
• α: 90°
• β: 100.628 ± 0.004°
• γ: 90°
• Cell volume: 1934.7 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes