Information card for entry 7133066

Structure parameters

• Formula: C13 H8 Br N S
• Calculated formula: C13 H8 Br N S
• SMILES: Br/C=C(\N=C=S)c1c2c(ccc1)cccc2
• Title of publication: Synthesis of <i>N</i>-β-brominated alkenyl isothiocyanates <i>via</i> dehydrogenation of alkyl isothiocyanates.
• Authors of publication: Maeda, Bumpei; Akiyoshi, Ryohei; Tanaka, Daisuke; Sato, Kohei; Murakami, Kei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 47
• Pages of publication: 6015 - 6018
• a: 11.7154 ± 0.0002 Å
• b: 14.3463 ± 0.0003 Å
• c: 7.0036 ± 0.0001 Å
• α: 90°
• β: 102.82 ± 0.002°
• γ: 90°
• Cell volume: 1147.77 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.038
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No