Information card for entry 4122542

Structure parameters

• Formula: C23 H24 Cl8 O6 Si2
• Calculated formula: C23 H24 Cl8 O6 Si2
• SMILES: [C@]12([C@@](CCCO1)(Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)O2)Oc1c(c(c(c(c1O[Si](C)(C)C)Cl)Cl)Cl)Cl)O[Si](C)(C)C.[C@@]12([C@](CCCO1)(Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)O2)Oc1c(c(c(c(c1O[Si](C)(C)C)Cl)Cl)Cl)Cl)O[Si](C)(C)C
• Title of publication: Quantification of the ambident electrophilicities of halogen-substituted quinones.
• Authors of publication: Guo, Xingwei; Mayr, Herbert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 32
• Pages of publication: 11499 - 11512
• a: 8.8302 ± 0.0005 Å
• b: 11.981 ± 0.0007 Å
• c: 15.2909 ± 0.0008 Å
• α: 79.908 ± 0.005°
• β: 81.84 ± 0.005°
• γ: 83.374 ± 0.005°
• Cell volume: 1569.73 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No