Information card for entry 2204595

Structure parameters

• Chemical name: 1-Benzylsulfanyl-2-(benzylsulfanylmethyl)propanaminium chloride
• Formula: C18 H24 Cl N S2
• Calculated formula: C18 H24 Cl N S2
• SMILES: [Cl-].[NH3+]CC(CSCc1ccccc1)CSCc1ccccc1
• Title of publication: 1-Benzylsulfanyl-2-(benzylsulfanylmethyl)propanaminium chloride
• Authors of publication: Cline, Daniel J.; Schnieder, Joel P.; Thorpe, Colin; Yap, Glenn P. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o1972 - o1974
• a: 16.396 ± 0.004 Å
• b: 31.633 ± 0.008 Å
• c: 7.1438 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3705.2 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes