Information card for entry 7239462

Structure parameters

• Formula: C4 Br Cl N2 S2
• Calculated formula: C4 Br Cl N2 S2
• Title of publication: Ring transformation of (4-chloro-5H-1,2,3-dithiazol-5-ylidene)acetonitriles to 3-haloisothiazole-5-carbonitriles
• Authors of publication: Kalogirou, Andreas S.; Christoforou, Irene C.; Ioannidou, Heraklidia A.; Manos, Manolis J.; Koutentis, Panayiotis A.
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 15
• Pages of publication: 7735
• a: 8.1226 ± 0.0008 Å
• b: 6.7318 ± 0.0007 Å
• c: 13.5987 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 743.57 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No