Information card for entry 4122543

Structure parameters

• Formula: C10 H6 Cl4 O4
• Calculated formula: C10 H6 Cl4 O4
• SMILES: c1(c(c(c(c(c1OC1C(=O)OCC1)O)Cl)Cl)Cl)Cl
• 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: 12.0384 ± 0.0007 Å
• b: 6.1634 ± 0.0004 Å
• c: 16.5271 ± 0.0009 Å
• α: 90°
• β: 101.491 ± 0.002°
• γ: 90°
• Cell volume: 1201.69 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No