Information card for entry 7239461

Structure parameters

• Formula: C4 H Cl N2 S2
• Calculated formula: C4 H 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: 7.5167 ± 0.0011 Å
• b: 11.28 ± 0.003 Å
• c: 8.1382 ± 0.0016 Å
• α: 90°
• β: 108.043 ± 0.015°
• γ: 90°
• Cell volume: 656.1 ± 0.2 ų
• Cell temperature: 100 ± 2 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: 0.0603
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No