Information card for entry 2007886

Structure parameters

• Chemical name: phenylethylthioamidinium chloride
• Formula: C8 H11 Cl N2 S
• Calculated formula: C8 H11 Cl N2 S
• SMILES: [Cl-].S(C(=[NH2+])N)Cc1ccccc1
• Title of publication: <i>S</i>-Benzylisothiouronium Chloride
• Authors of publication: Barker, James; Powell, Harold R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 2019 - 2021
• a: 8.413 ± 0.001 Å
• b: 20.534 ± 0.002 Å
• c: 11.36 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1962.5 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0502
• Goodness-of-fit parameter for significantly intense reflections: 1.0859
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No