Information card for entry 2242338

Structure parameters

• Chemical name: Prop-2-en-1-yl 2,3,4,5-tetrachloro-6-[2,7-dichloro-6-hydroxy-3-oxo-4-(prop-2-en-1-yl)-3<i>H</i>-xanthen-9-yl]benzoate
• Formula: C26 H14 Cl6 O5
• Calculated formula: C26 H14 Cl6 O5
• Title of publication: Crystal structure of 4'-allyl-4,5,6,7,2',7'-hexachlorofluorescein allyl ester unknown solvate
• Authors of publication: Wang, Lili; Filatov, Alexander S.; Engel, Gregory S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 83 - 87
• a: 41.432 ± 0.002 Å
• b: 41.432 ± 0.002 Å
• c: 7.7844 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13362.8 ± 1.4 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes