Information card for entry 2229372

Structure parameters

• Chemical name: 6-Iodo-2-methyl-1,3-benzothiazole
• Formula: C8 H6 I N S
• Calculated formula: C8 H6 I N S
• SMILES: Ic1cc2sc(nc2cc1)C
• Title of publication: 6-Iodo-2-methyl-1,3-benzothiazole
• Authors of publication: Daković, Marijana; Čičak, Helena
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o620
• a: 8.3255 ± 0.0003 Å
• b: 7.6967 ± 0.0003 Å
• c: 13.8083 ± 0.0005 Å
• α: 90°
• β: 90.686 ± 0.004°
• γ: 90°
• Cell volume: 884.76 ± 0.06 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0273
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes