Information card for entry 7102782

Structure parameters

• Common name: Dibenzyl (E,E)-muconate
• Chemical name: Dibenzyl (E,E)-muconate
• Formula: C20 H18 O4
• Calculated formula: C20 H18 O4
• SMILES: O=C(OCc1ccccc1)/C=C/C=C/C(=O)OCc1ccccc1
• Title of publication: Direct observation of change in the molecular structure of benzyl (Z,Z)-muconate during photoisomerization in the solid state
• Authors of publication: Furukawa, Daisuke; Kobatake, Seiya; Matsumoto, Akikazu
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 1
• Pages of publication: 55 - 57
• a: 9.167 ± 0.003 Å
• b: 5.7038 ± 0.0011 Å
• c: 17.002 ± 0.005 Å
• α: 90°
• β: 104.803 ± 0.004°
• γ: 90°
• Cell volume: 859.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1292
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.799
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No