Information card for entry 7205018

Structure parameters

• Chemical name: (Z)-1-cyano-1,2-bis(2-methoxyphenyl)ethene
• Formula: C17 H15 N O2
• Calculated formula: C17 H15 N O2
• SMILES: C(=C\c1c(OC)cccc1)(/c1c(OC)cccc1)C#N
• 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: 7.2179 ± 0.0015 Å
• b: 14.926 ± 0.003 Å
• c: 26.015 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2802.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No