Information card for entry 7050852

Structure parameters

• Common name: Binaphthol acetone
• Chemical name: 2,2'-dihydroxy-1,1'-binaphthyl acetone clathrate
• Formula: C23 H20 O3
• Calculated formula: C23 H20 O3
• SMILES: Oc1c(c2ccccc2cc1)c1c(O)ccc2ccccc12.O=C(C)C
• Title of publication: Inclusion compounds of binaphthol with volatile guests: structures, selectivity and kinetics of desolvation
• Authors of publication: Nassimbeni, Luigi R.; Su, Hong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 989
• a: 8.083 ± 0.001 Å
• b: 21.29 ± 0.001 Å
• c: 11.094 ± 0.001 Å
• α: 90°
• β: 107.362 ± 0.01°
• γ: 90°
• Cell volume: 1822.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No