Information card for entry 7208077

Structure parameters

• Common name: chloroethane
• Chemical name: chloroethane
• Formula: C2 H5 Cl
• Calculated formula: C2 H5 Cl
• SMILES: ClCC
• Title of publication: Chemistry of density: extension and structural origin of Carnelley's rule in chloroethanes
• Authors of publication: Podsiadło, Marcin; Bujak, Maciej; Katrusiak, Andrzej
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 4496
• a: 5.2815 ± 0.0006 Å
• b: 9.8152 ± 0.0014 Å
• c: 6.7653 ± 0.0009 Å
• α: 90°
• β: 98.071 ± 0.012°
• γ: 90°
• Cell volume: 347.23 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Ambient diffracton pressure: 100 kPa
• 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 all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1433
• 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