Information card for entry 4034196

Structure parameters

• Formula: C16 H12 N2 S2
• Calculated formula: C16 H12 N2 S2
• SMILES: S(c1nc(Sc2ccccc2)ccn1)c1ccccc1
• Title of publication: Pd/PTABS: Low-Temperature Thioetherification of Chloro(hetero)arenes.
• Authors of publication: Bandaru, Siva Sankar Murthy; Bhilare, Shatrughn; Cardozo, Jesvita; Chrysochos, Nicolas; Schulzke, Carola; Sanghvi, Yogesh S.; Gunturu, Krishna Chaitanya; Kapdi, Anant R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 8921 - 8940
• a: 7.762 ± 0.0016 Å
• b: 10.205 ± 0.002 Å
• c: 10.415 ± 0.002 Å
• α: 111.03 ± 0.03°
• β: 106.7 ± 0.03°
• γ: 96.14 ± 0.03°
• Cell volume: 716.9 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No