Information card for entry 7155275

Structure parameters

• Formula: C19 H15 N O2 S2
• Calculated formula: C19 H15 N O2 S2
• SMILES: S(C(Sc1ccccc1)c1c(N(=O)=O)cccc1)c1ccccc1
• 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: 16.385 ± 0.002 Å
• b: 13.037 ± 0.002 Å
• c: 8.2869 ± 0.0014 Å
• α: 90°
• β: 103.74 ± 0.006°
• γ: 90°
• Cell volume: 1719.5 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 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: 0.0623
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0511
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No