Information card for entry 2237446

Structure parameters

• Chemical name: 2,2'-[(1<i>S</i>,2<i>S</i>)-1,2-Bis(2-hydroxyphenyl)ethane-1,2-diyl]bis(isoindoline-1,3-dione) ethanol monosolvate hemihydrate
• Formula: C32 H27 N2 O7.5
• Calculated formula: C32 H27 N2 O7.5
• SMILES: Oc1c([C@H](N2C(=O)c3ccccc3C2=O)[C@@H](N2C(=O)c3ccccc3C2=O)c2ccccc2O)cccc1.OCC.O
• Title of publication: 2,2'-[(1<i>S</i>,2<i>S</i>)-1,2-Bis(2-hydroxyphenyl)ethane-1,2-diyl]bis(isoindoline-1,3-dione) ethanol monosolvate hemihydrate
• Authors of publication: Chin, Jik; Koh, Dongsoo; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o406 - o407
• a: 10.6848 ± 0.0003 Å
• b: 10.6848 ± 0.0003 Å
• c: 47.9935 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5479.2 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes