Information card for entry 2103819

Structure parameters

• Common name: Dianins compound-trifluoroacetic acid
• Chemical name: [4-p-hydroxyphenyl-2,2,4-trimethylchroman]-trifluoroacetic acid
• Formula: C56 H61 F3 O8
• Calculated formula: C55.998 H60 F2.997 O7.998
• Title of publication: An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids
• Authors of publication: Small, Ronald W. H.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 141 - 148
• a: 27.19 ± 0.02 Å
• b: 27.19 ± 0.02 Å
• c: 11.097 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7105 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.133
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.81
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No