Information card for entry 7208076

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: 5.3006 ± 0.0007 Å
• b: 9.8562 ± 0.0015 Å
• c: 6.8405 ± 0.001 Å
• α: 90°
• β: 98.173 ± 0.013°
• γ: 90°
• Cell volume: 353.74 ± 0.09 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No