Information card for entry 4034195

Structure parameters

• Formula: C11 H8 N4 S
• Calculated formula: C11 H8 N4 S
• SMILES: S(c1ncnc2[nH]cnc12)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: 11.113 ± 0.002 Å
• b: 7.1958 ± 0.0014 Å
• c: 12.597 ± 0.003 Å
• α: 90°
• β: 93.19 ± 0.03°
• γ: 90°
• Cell volume: 1005.8 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.0354
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No