Information card for entry 7155277

Structure parameters

• Formula: C14 H10 N2 O5
• Calculated formula: C14 H10 N2 O5
• SMILES: O=N(=O)c1ccc(cc1)C(=O)Cc1ccc(N(=O)=O)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: 13.122 ± 0.006 Å
• b: 12.993 ± 0.006 Å
• c: 7.922 ± 0.004 Å
• α: 90°
• β: 103.66 ± 0.012°
• γ: 90°
• Cell volume: 1312.5 ± 1.1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140.02 K
• Number of distinct elements: 4
• 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: 0.1293
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No