Information card for entry 4036274

Structure parameters

• Formula: C16 H9 N3 S2
• Calculated formula: C16 H9 N3 S2
• SMILES: S(C#N)c1n2c(sc3c2cccc3)nc1c1ccccc1
• Title of publication: Metal-Free Thiocyanation of Imidazoheterocycles through Visible Light Photoredox Catalysis.
• Authors of publication: Mitra, Shubhanjan; Ghosh, Monoranjan; Mishra, Subhajit; Hajra, Alakananda
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 8275 - 8281
• a: 14.9074 ± 0.0006 Å
• b: 7.1186 ± 0.0003 Å
• c: 26.7266 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2836.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.2326
• Weighted residual factors for all reflections included in the refinement: 0.25
• Goodness-of-fit parameter for all reflections included in the refinement: 2.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No