Information card for entry 4501731

Structure parameters

• Chemical name: Dibenzyl (Z,Z)-muconate (alpha)
• 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: 10.39 ± 0.005 Å
• b: 5.633 ± 0.002 Å
• c: 14.52 ± 0.008 Å
• α: 90°
• β: 108.238 ± 0.018°
• γ: 90°
• Cell volume: 807.1 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.0984
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No