Information card for entry 7103365

Structure parameters

• Common name: 1,1,2-trichloroethane
• Chemical name: 1,1,2-trichloroethane
• Formula: C2 H3 Cl3
• Calculated formula: C2 H3 Cl3
• SMILES: C(CCl)(Cl)Cl
• Title of publication: Energetics of conformational conversion between 1,1,2-trichloroethane polymorphs.
• Authors of publication: Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 37
• Pages of publication: 4439 - 4441
• a: 4.9978 ± 0.0015 Å
• b: 8.208 ± 0.003 Å
• c: 10.982 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 94.77 ± 0.03°
• Cell volume: 448.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 1200000 kPa
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 1 21/n
• Hall space group symbol: -P 2n
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No