Information card for entry 7212025

Structure parameters

• Common name: 1,1,2,2-tetrachloroethane
• Chemical name: 1,1,2,2-tetrachloroethane
• Formula: C2 H2 Cl4
• Calculated formula: C2 H2 Cl4
• SMILES: ClC(Cl)(Cl)CCl
• Title of publication: Molecular association in low-temperature and high-pressure polymorphs of 1,1,1,2-tetrachloroethane
• Authors of publication: Bujak, Maciej; Katrusiak, Andrzej
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1263
• a: 5.6957 ± 0.0014 Å
• b: 11.85 ± 0.007 Å
• c: 8.61 ± 0.005 Å
• α: 90°
• β: 110.35 ± 0.04°
• γ: 90°
• Cell volume: 544.9 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 1650000 kPa
• Number of distinct elements: 3
• 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: 0.0713
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No