Information card for entry 7219454

Structure parameters

• Chemical name: 3,5-Dichloro-4-methylene-4H-1,2,6-thiadiazine
• Formula: C4 H2 Cl2 N2 S
• Calculated formula: C4 H2 Cl2 N2 S
• SMILES: C1(C(=NSN=C1Cl)Cl)=C
• Title of publication: Spectroscopic characterization of C-4 substituted 3,5 dichloro-4H-1,2,6-thiadiazines
• Authors of publication: Theodorou, Eleni; Ioannidou, Heraklidia A.; Ioannou, Theodosia A.; Kalogirou, Andreas S.; Constantinides, Christos P.; Manoli, Maria; Koutentis, Panayiotis Andreas; Hayes, Sophia Charalambous
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 3.8127 ± 0.0005 Å
• b: 17.606 ± 0.002 Å
• c: 9.6396 ± 0.0014 Å
• α: 90°
• β: 99.086 ± 0.014°
• γ: 90°
• Cell volume: 638.95 ± 0.15 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No