Information card for entry 7132546

Structure parameters

• Formula: C18 H16 Br N O2 S2
• Calculated formula: C18 H16 Br N O2 S2
• SMILES: Brc1ccc(/C=C/C2(SCCCS2)c2cc(N(=O)=O)ccc2)cc1
• Title of publication: Indium-catalyzed inter- and intramolecular dithianyl-alkyne metathesis reactions.
• Authors of publication: Chen, Xi; Li, Rui-Peng; Long, Peng; Tang, Yuxi; Li, Jia; Tang, Shouchu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 10
• Pages of publication: 1285 - 1288
• a: 18.3295 ± 0.0003 Å
• b: 10.5061 ± 0.0002 Å
• c: 18.8191 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3624.02 ± 0.11 ų
• Cell temperature: 300.49 ± 0.1 K
• Ambient diffraction temperature: 300.49 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No