Information card for entry 4501736

Structure parameters

• Chemical name: Dibenzyl (Z,Z)-muconate (gamma)
• Formula: C20 H18 O4
• Calculated formula: C20 H18 O4
• SMILES: C(=C\C(=O)OCc1ccccc1)\C=C/C(=O)OCc1ccccc1
• Title of publication: Crystal Phase Transition and Solid-State Photoisomerization of Benzyl (Z,Z)-Muconate Polymorphs Studied by Direct Observation of Crystal Structure Change
• Authors of publication: Nishizawa, Natsuko; Furukawa, Daisuke; Kobatake, Seiya; Matsumoto, Akikazu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 3203
• a: 5.7625 ± 0.0014 Å
• b: 20.403 ± 0.005 Å
• c: 7.2285 ± 0.0018 Å
• α: 90°
• β: 97.975 ± 0.011°
• γ: 90°
• Cell volume: 841.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No