Information card for entry 2213708

Structure parameters

• Chemical name: 1,5-Bis(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one 1.333-hydrate‒1,5- bis(3-bromo-4,5-dimethoxyphenyl)penta-1,4-dien-3-one 1.333-hydrate 0.919(3):0.081(3) cocrystal
• Formula: C22.84 H28.18 Br0.16 O8.17
• Calculated formula: C22.838 H25.514 Br0.162 O8.158
• Title of publication: 1,5-Bis(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one 1.333-hydrate‒1,5-bis(3-bromo-4,5-dimethoxyphenyl)penta-1,4-dien-3-one 1.333-hydrate 0.919(3):0.081(3) cocrystal
• Authors of publication: Ravindra, H. J.; Dharmaprakash, S. M.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2877 - o2879
• a: 34.035 ± 0.003 Å
• b: 8.4017 ± 0.0009 Å
• c: 7.4385 ± 0.0005 Å
• α: 90°
• β: 90.305 ± 0.006°
• γ: 90°
• Cell volume: 2127 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1382
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes