Information card for entry 7103362

Structure parameters

• Common name: 1,1,2-trichloroethane
• Chemical name: 1,1,2-trichloroethane
• Formula: C2 H3 Cl3
• Calculated formula: C2 H3 Cl3
• SMILES: ClC(Cl)CCl
• 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: 5.1516 ± 0.0004 Å
• b: 8.5488 ± 0.0006 Å
• c: 11.3545 ± 0.0006 Å
• α: 90°
• β: 92.602 ± 0.005°
• γ: 90°
• Cell volume: 499.54 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 2 K
• Ambient diffracton pressure: 100 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: 0.0302
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No