Information card for entry 1559446

Structure parameters

• Common name: 1,2,4,5-Tetrachlorobenzene
• Formula: C6 H2 Cl4
• Calculated formula: C6 H2 Cl4
• SMILES: c1(Cl)c(cc(c(c1)Cl)Cl)Cl
• Title of publication: The Molecular Structure of 1,2,4,5-Tetrachlorobenzene Determined by Combined Analysis of Electron Diffraction and Liquid Crystal NMR Data, and by X-Ray Crystallography
• Authors of publication: Anderson, David G.; Blake, Alexander J.; Blom, Richard; Cradock, Stephen; Rankin, David W. H.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1991
• Journal volume: 45
• Pages of publication: 158 - 164
• a: 3.7956 ± 0.0012 Å
• b: 10.5175 ± 0.0019 Å
• c: 9.5648 ± 0.0013 Å
• α: 90°
• β: 99.723°
• γ: 90°
• Cell volume: 376.34 ± 0.15 ų
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No