Information card for entry 2216646

Structure parameters

• Chemical name: (4<i>R</i>,5<i>R</i>)-4,5-Bis{2-[3-(2,6-diisopropylphenyl)-2- thioxoimidazolidin-3-yl]ethyl}-2,2-dimethyl-1,3-dioxolane
• Formula: C39 H58 N4 O2 S2
• Calculated formula: C39 H58 N4 O2 S2
• SMILES: CC(c1cccc(c1N1CCN(C1=S)CC[C@H]1OC(O[C@@H]1CCN1CCN(C1=S)c1c(cccc1C(C)C)C(C)C)(C)C)C(C)C)C
• Title of publication: (4<i>R</i>,5<i>R</i>)-4,5-Bis{2-[3-(2,6-diisopropylphenyl)-2-thioxoimidazolidin-3-yl]ethyl}-2,2-dimethyl-1,3-dioxolane
• Authors of publication: Marshall, Colin; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4503 - o4503
• a: 13.5581 ± 0.0007 Å
• b: 19.3022 ± 0.0009 Å
• c: 7.7028 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2015.83 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1394
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes