Information card for entry 7056033

Structure parameters

• Formula: C16 H13 N O S
• Calculated formula: C16 H13 N O S
• SMILES: S(Cc1nc2c(O)cccc2cc1)c1ccccc1
• Title of publication: Oxine based unsymmetrical (O−, N, S/Se) pincer ligands and their palladium(ii) complexes: synthesis, structural aspects and applications as a catalyst in amine and copper-free Sonogashira coupling
• Authors of publication: Kumar, Satyendra; Saleem, Fariha; Mishra, Manish Kumar; Singh, Ajai K.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 7
• Pages of publication: 2745
• a: 10.874 ± 0.003 Å
• b: 10.652 ± 0.003 Å
• c: 11.473 ± 0.004 Å
• α: 90°
• β: 90.624 ± 0.006°
• γ: 90°
• Cell volume: 1328.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1166
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.2072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No