Information card for entry 4501732

Structure parameters

• Chemical name: Dibenzyl (Z,Z)-muconate (beta)
• Formula: C20 H18 O4
• Calculated formula: C20 H18 O4
• SMILES: C(=O)(/C=C\C=C/C(=O)OCc1ccccc1)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: 8.5739 ± 0.0014 Å
• b: 10.468 ± 0.003 Å
• c: 9.359 ± 0.002 Å
• α: 90°
• β: 96.945 ± 0.011°
• γ: 90°
• Cell volume: 833.8 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No