Information card for entry 2016270

Structure parameters

• Common name: 2-[4-(6-acetanilido-trans,trans-1,3,5-hexatrienyl)-3-cyano-5,5-dimethyl-\ 2,5-dihydrofuranylidene]propanedinitrile
• Chemical name: 2,5-dihydrofuranylidene}propanedinitrile
• Formula: C24 H20 N4 O2
• Calculated formula: C24 H20 N4 O2
• SMILES: O1C(C(C=C\C=C\C=C/N(C(=O)C)c2ccccc2)=C(C1=C(C#N)C#N)C#N)(C)C
• Title of publication: Geometry and bond-length alternation in nonlinear optical materials. I. Standard parameters in two precursors
• Authors of publication: Gainsford, Graeme J.; Bhuiyan, M. Delower H.; Kay, Andrew J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o633 - o637
• a: 12.704 ± 0.0015 Å
• b: 15.154 ± 0.002 Å
• c: 11.7651 ± 0.0014 Å
• α: 90°
• β: 107.44 ± 0.007°
• γ: 90°
• Cell volume: 2160.9 ± 0.5 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 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: 0.2852
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes