Information card for entry 2237970

Structure parameters

• Chemical name: 2,2',5',6-Tetrachloro-4-[(1<i>S</i>)-1-methylpropoxy]biphenyl
• Formula: C16 H14 Cl4 O
• Calculated formula: C16 H14 Cl4 O
• SMILES: CC[C@@H](Oc1cc(Cl)c(c(c1)Cl)c1cc(Cl)ccc1Cl)C
• Title of publication: 2,2',5',6-Tetrachloro-4-[(1<i>S</i>)-1-methylpropoxy]biphenyl
• Authors of publication: Lehmler, Hans-Joachim; Wu, Huimin; Parkin, Sean
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o983
• a: 10.3301 ± 0.0002 Å
• b: 10.5415 ± 0.0002 Å
• c: 15.216 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1656.94 ± 0.06 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes