Information card for entry 7205019

Structure parameters

• Chemical name: (Z)-1-cyano-2-(2-methoxyphenyl)-1-phenylethene
• Formula: C16 H13 N O
• Calculated formula: C16 H13 N O
• SMILES: O(c1c(/C=C(\C#N)c2ccccc2)cccc1)C
• Title of publication: Structural effects influencing cis‒trans isomerisation in methoxy and cyano substituted stilbene derivativesElectronic supplementary information (ESI) available: Cartesian coordinates for the calculated geometries of 1‒3 and (E)- and (Z)-stilbene. See http://www.rsc.org/suppdata/p2/b2/b201623k/
• Authors of publication: Vande Velde, Christophe M. L.; Blockhuys, Frank; Alsenoy, Christian Van; Lenstra, Albert T. H.; Geise, Herman J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 1345
• a: 10.415 ± 0.003 Å
• b: 11.437 ± 0.002 Å
• c: 11.705 ± 0.003 Å
• α: 90°
• β: 113.86 ± 0.02°
• γ: 90°
• Cell volume: 1275.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1847
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1862
• 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: No