Information card for entry 2016827

Structure parameters

• Chemical name: 2-{3-cyano-4-[3-(1-decyl-1,4-dihydroquinolin-4-ylidene)prop-1-enyl]- 5,5-dimethyl-2,5-dihydrofuran-2-ylidene}malononitrile
• Formula: C32 H36 N4 O
• Calculated formula: C32 H36 N4 O
• SMILES: O1C(C(C=CC=C2C=CN(c3ccccc23)CCCCCCCCCC)=C(C1=C(C#N)C#N)C#N)(C)C
• 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: 11.983 ± 0.0006 Å
• b: 17.5374 ± 0.0008 Å
• c: 14.0363 ± 0.0007 Å
• α: 90°
• β: 107.289 ± 0.003°
• γ: 90°
• Cell volume: 2816.5 ± 0.2 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 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: 0.1742
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes