Information card for entry 1559529

Structure parameters

• Chemical name: 2-[(Naphthalen-2-yl)methyl]isothiouronium bromide
• Formula: C12 H13 Br N2 S
• Calculated formula: C12 H13 Br N2 S
• SMILES: [Br-].S(Cc1cc2ccccc2cc1)C(=[NH2+])N
• Title of publication: Crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide
• Authors of publication: Eigner, Václav
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 11
• Pages of publication: x201511
• a: 16.2976 ± 0.0008 Å
• b: 6.1294 ± 0.0002 Å
• c: 12.2221 ± 0.0006 Å
• α: 90°
• β: 99.07 ± 0.004°
• γ: 90°
• Cell volume: 1205.65 ± 0.09 ų
• Cell temperature: 119.98 ± 0.1 K
• Ambient diffraction temperature: 119.98 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for significantly intense reflections: 1.26
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes