Information card for entry 2203255

Structure parameters

• Chemical name: 2-Chloroethyl ethyl sulfide
• Formula: C4 H9 Cl S
• Calculated formula: C4 H9 Cl S
• SMILES: ClCCSCC
• Title of publication: 2-Chloroethyl ethyl sulfide: a mustard gas analogue
• Authors of publication: Zawadski, Alexander; Parsons, Simon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o225 - o227
• a: 15.343 ± 0.003 Å
• b: 8.576 ± 0.0014 Å
• c: 4.8863 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 642.95 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for all reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No