Information card for entry 2016828

Structure parameters

• Chemical name: 2-{3-cyano-4-[5-(1-decyl-1,4-dihydroquinolin-4-ylidene)penta-1,3-dienyl]-5,5- dimethyl-2,5-dihydrofuran-2-ylidene}malononitrile
• Formula: C34 H38 N4 O
• Calculated formula: C34 H38 N4 O
• SMILES: CCCCCCCCCCn1cc/c(=C\C=C\C=C\C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)c2c1cccc2
• Title of publication: Geometry and bond-length alternation in nonlinear optical materials. III. Structural parameters of two chromophores containing aromatizable donors
• Authors of publication: Gainsford, Graeme J.; Bhuiyan, M. Delower H.; Kay, Andrew J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o616 - o619
• a: 12.5261 ± 0.0007 Å
• b: 9.8849 ± 0.0005 Å
• c: 24.3711 ± 0.0013 Å
• α: 90°
• β: 92.211 ± 0.003°
• γ: 90°
• Cell volume: 3015.4 ± 0.3 ų
• Cell temperature: 97 ± 2 K
• Ambient diffraction temperature: 97 ± 2 K
• Number of distinct elements: 4
• 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: 0.1147
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes