Information card for entry 7059587

Structure parameters

• Formula: C15 H16 N2 S
• Calculated formula: C15 H16 N2 S
• SMILES: S=C(Nc1ccccc1)Nc1c(C)cccc1C
• Title of publication: Hydroamination of isocyanates and isothiocyanates by alkaline earth metal initiators supported by a bulky iminopyrrolyl ligand
• Authors of publication: Bano, Kulsum; Anga, Srinivas; Jain, Archana; Nayek, Hari Pada; Panda, Tarun K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 22
• Pages of publication: 9419 - 9428
• a: 12.2239 ± 0.0008 Å
• b: 9.7744 ± 0.0003 Å
• c: 12.6531 ± 0.0006 Å
• α: 90°
• β: 115.025 ± 0.007°
• γ: 90°
• Cell volume: 1369.89 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0787
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1415
• 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