Information card for entry 2208107

Structure parameters

• Chemical name: 4-Cyano-3-fluorophenyl (2E)-3-(3-methoxy-4-octyloxyphenyl)acrylate
• Formula: C25 H28 F N O4
• Calculated formula: C25 H28 F N O4
• SMILES: CCCCCCCCOc1ccc(cc1OC)/C=C/C(=O)Oc1ccc(c(c1)F)C#N
• Title of publication: 4-Cyano-3-fluorophenyl (2<i>E</i>)-3-(3-methoxy-4-octyloxyphenyl)acrylate
• Authors of publication: Yong-Ji Xu; Rui Ren; Tong-De Li; Qiang Li; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o530 - o531
• a: 7.873 ± 0.004 Å
• b: 11.279 ± 0.006 Å
• c: 14.048 ± 0.007 Å
• α: 81.016 ± 0.011°
• β: 80.419 ± 0.01°
• γ: 74.95 ± 0.01°
• Cell volume: 1179.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.124
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No