Information card for entry 2240680

Structure parameters

• Chemical name: (2-Chloroethyl)[2-(methylsulfanyl)benzyl]ammonium chloride
• Formula: C10 H15 Cl2 N S
• Calculated formula: C10 H15 Cl2 N S
• SMILES: S(c1c(cccc1)C[NH2+]CCCl)C.[Cl-]
• Title of publication: Crystal structure of (2-chloroethyl)[2-(methylsulfanyl)benzyl]ammonium chloride
• Authors of publication: Raghavendra Kumar, P.; Shailesh, Upereti; Palakshamurthy, B. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 621 - 623
• a: 6.5717 ± 0.001 Å
• b: 11.8058 ± 0.0017 Å
• c: 16.201 ± 0.002 Å
• α: 90°
• β: 97.374 ± 0.003°
• γ: 90°
• Cell volume: 1246.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0951
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes