Information card for entry 2016539

Structure parameters

• Chemical name: 2-{3-cyano-5,5-dimethyl-4-[2-(piperidin-1-yl)vinyl]-2,5-dihydrofuran-2- ylidene}malononitrile 0.376-hydrate
• Formula: C17 H18.75 N4 O1.376
• Calculated formula: C17 H18.752 N4 O1.376
• SMILES: N#CC1=C(/C=C/N2CCCCC2)C(OC1=C(C#N)C#N)(C)C.O
• Title of publication: Geometry and bond-length alternation in nonlinear optical materials. II. Effects of donor strength in two push‒pull molecules
• 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: 4
• Pages of publication: o195 - o198
• a: 11.3193 ± 0.0003 Å
• b: 8.8981 ± 0.0003 Å
• c: 16.9338 ± 0.0005 Å
• α: 90°
• β: 101.298 ± 0.002°
• γ: 90°
• Cell volume: 1672.53 ± 0.09 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes