Information card for entry 1555258

Structure parameters

• Formula: C9 H5 Cl2 N3 S
• Calculated formula: C9 H5 Cl2 N3 S
• SMILES: C1(=NSN=C(C1=Nc1ccccc1)Cl)Cl
• Title of publication: Synthesis of N-Aryl-3,5-dichloro-4H-1,2,6-thiadiazin-4-imines from 3,4,4,5-Tetrachloro-4H-1,2,6-thiadiazine.
• Authors of publication: Kalogirou, Andreas S.; Manoli, Maria; Koutentis, Panayiotis A.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 16
• Pages of publication: 4118 - 4121
• a: 6.9189 ± 0.0001 Å
• b: 13.8264 ± 0.0003 Å
• c: 21.5767 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2064.1 ± 0.07 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0317
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No