Information card for entry 4021063

Structure parameters

• Common name: 04068b
• Formula: C13 H5 Cl4 N2 S
• Calculated formula: C13 H5 Cl4 N2 S
• SMILES: [S]1c2c(N=C(N=1)c1ccccc1)c(c(c(c2Cl)Cl)Cl)Cl
• Title of publication: Experimental and Theoretical Studies of Fused-Ring Persistent [1,2,4]Thiadiazinyl Radicals
• Authors of publication: Józef Zienkiewicz; Piotr Kaszynski; Victor G. Young Jr.
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 7525 - 7536
• a: 6.795 ± 0.002 Å
• b: 8.362 ± 0.003 Å
• c: 13.368 ± 0.004 Å
• α: 71.791 ± 0.004°
• β: 83.326 ± 0.004°
• γ: 68.631 ± 0.004°
• Cell volume: 671.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No