Information card for entry 7205400

Structure parameters

• Common name: 1,1,1-trichloroethane
• Chemical name: 1,1,1-trichloroethane
• Formula: C2 H3 Cl3
• Calculated formula: C2 H3 Cl3
• SMILES: C(C)(Cl)(Cl)Cl
• Title of publication: Crystalline gas of 1,1,1-trichloroethane
• Authors of publication: Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 396
• a: 11.552 ± 0.001 Å
• b: 8.0069 ± 0.0007 Å
• c: 5.8733 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 543.26 ± 0.08 ų
• Cell temperature: 220 ± 0.1 K
• Ambient diffraction temperature: 220 ± 0.1 K
• Cell measurement pressure: 100 kPa
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No