Information card for entry 8104886

Structure parameters

• Common name: benzylthiouronium chloride
• Chemical name: benzylthiouronium chloride
• Formula: C8 H11 Cl N2 S
• Calculated formula: C8 H11 Cl N2 S
• SMILES: S(C(=[NH2+])N)Cc1ccccc1.[Cl-]
• Title of publication: Crystal structure of benzylthiouronium chloride, C8H11ClN2S
• Authors of publication: Maritz, Marius; Hosten, Eric C.; Betz, Richard
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 1
• Pages of publication: 73 - 75
• a: 11.3126 ± 0.0006 Å
• b: 8.3567 ± 0.0004 Å
• c: 20.413 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1929.76 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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 all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No