Information card for entry 7155276

Structure parameters

• Formula: C19 H13 Br2 N O2 S2
• Calculated formula: C19 H13 Br2 N O2 S2
• SMILES: Brc1ccc(SC(Sc2ccc(Br)cc2)c2ccc(N(=O)=O)cc2)cc1
• Title of publication: Regioselective transition metal- and halogen-free direct dithiolation at C(sp(3))-H of nitrotoluenes with diaryl disulfides.
• Authors of publication: Kumar, Shailesh; Kadu, Rahul; Kumar, Sangit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 39
• Pages of publication: 9210 - 9214
• a: 7.6546 ± 0.0008 Å
• b: 29.982 ± 0.003 Å
• c: 8.7107 ± 0.001 Å
• α: 90°
• β: 108.845 ± 0.004°
• γ: 90°
• Cell volume: 1891.9 ± 0.4 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187.23 K
• Number of distinct elements: 6
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0694
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No