Information card for entry 7133067

Structure parameters

• Formula: C15 H10 Br N S
• Calculated formula: C15 H10 Br N S
• SMILES: BrC(=C(N=C=S)\c1ccccc1)\c1ccccc1
• 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: 7.4897 ± 0.0002 Å
• b: 18.6819 ± 0.0004 Å
• c: 19.2474 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2693.13 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0392
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No