Information card for entry 2211214

Structure parameters

• Chemical name: 2-[3-cyano-4-((E)-{5-[4-(diethylamino)styryl]thiophen-2-yl}vinyl)-5,5- dimethylfuran-2-(5H)-ylidene]propanedinitrile
• Formula: C28 H26 N4 O S
• Calculated formula: C28 H26 N4 O S
• SMILES: s1c(/C=C/C2=C(C(OC2(C)C)=C(C#N)C#N)C#N)ccc1/C=C/c1ccc(N(CC)CC)cc1
• Title of publication: A non-linear optical chromophore: 2-[3-cyano-4-((<i>E</i>)-{5-[4-(diethylamino)styryl]thiophen-2-yl}vinyl)-5,5-dimethylfuran-2-(5<i>H</i>)-ylidene]propanedinitrile
• Authors of publication: Kinnibrugh, Tiffany L.; Timofeeva, Tatiana V.; Clot, Olivier; Akelaitis, Andrew; Dalton, Larry R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4804 - o4806
• a: 11.0896 ± 0.0013 Å
• b: 17.421 ± 0.002 Å
• c: 12.797 ± 0.0015 Å
• α: 90°
• β: 98.141 ± 0.002°
• γ: 90°
• Cell volume: 2447.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.089
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes