Information card for entry 2016269

Structure parameters

• Common name: 2-[4-(4-acetanilido-trans-1,3-butadienyl)-3-cyano-5,5-dimethyl-2,5-\ dihydrofuranylidene]propanedinitrile
• Chemical name: 2-{4-[4-(N-Formylanilino)-trans-1,3-butadienyl]-3-cyano-5,5-dimethyl-2,5-\ dihydrofuranylidene}propanedinitrile
• Formula: C22 H18 N4 O2
• Calculated formula: C22 H18 N4 O2
• SMILES: O1C(C(=C(C1=C(C#N)C#N)C#N)/C=C/C=C/N(C(=O)C)c1ccccc1)(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: 17.5731 ± 0.0014 Å
• b: 9.651 ± 0.0008 Å
• c: 22.7965 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3866.2 ± 0.5 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes