Information card for entry 7218299

Structure parameters

• Chemical name: (E)-2-(3-cyano-5,5-dimethyl-4-(2-(pyren-1-yl)vinyl)furan-2(5H)-ylidene)malononitrile
• Formula: C29 H21 Cl2 N3 O
• Calculated formula: C29 H19 Cl2 N3 O
• SMILES: O1C(C(=C(C1(C)C)/C=C/c1ccc2ccc3cccc4ccc1c2c34)C#N)=C(C#N)C#N.ClCCl
• Title of publication: Effect of torsional twist on 2nd order non-linear optical activity of anthracene and pyrene tricyanofuran derivatives.
• Authors of publication: Planells, Miquel; Pizzotti, Maddalena; Nichol, Gary S.; Tessore, Francesca; Robertson, Neil
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 42
• Pages of publication: 23404 - 23411
• a: 22.424 ± 0.004 Å
• b: 15.2492 ± 0.0019 Å
• c: 6.8252 ± 0.0013 Å
• α: 90°
• β: 98.75°
• γ: 90°
• Cell volume: 2306.7 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.2395
• Residual factor for significantly intense reflections: 0.2111
• Weighted residual factors for significantly intense reflections: 0.4705
• Weighted residual factors for all reflections included in the refinement: 0.4819
• Goodness-of-fit parameter for all reflections included in the refinement: 2.793
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No