Information card for entry 4032476

Structure parameters

• Formula: C12 H9 N3 S
• Calculated formula: C12 H9 N3 S
• SMILES: c1cccc2n1/C(=N/c1ccccc1)SN=2
• Title of publication: I2-Catalyzed Oxidative N-S Bond Formation: Metal-Free Regiospecific Synthesis of N-Fused and 3,4-Disubstituted 5-Imino-1,2,4-thiadiazoles.
• Authors of publication: Tumula, Nagaraju; Jatangi, Nagesh; Palakodety, Radha Krishna; Balasubramanian, Sridhar; Nakka, Mangarao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 10
• Pages of publication: 5310 - 5316
• a: 12.812 ± 0.002 Å
• b: 7.0885 ± 0.0012 Å
• c: 23.719 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2154.1 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1035
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.349
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No