Information card for entry 7009509

Structure parameters

• Chemical name: 4,5-Bis(trifluoromethyl)-1,3,2-dithiazol-2-yl
• Formula: C4 F6 N S2
• Calculated formula: C4 F6 N S2
• Title of publication: The isolation, characterisation, gas phase electron diffraction and crystal structure of the thermally stable radical [CF3CSNSCCF3]˙ †
• Authors of publication: Brownridge, Scott; Du, Hongbin; Fairhurst, Shirley A.; Haddon, Robert C.; Oberhammer, Heinz; Parsons, Simon; Passmore, Jack; Schriver, Melbourne J.; Sutcliffe, Leslie H.; Westwood, Nicholas P. C.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 3365
• a: 7.976 ± 0.003 Å
• b: 8.806 ± 0.003 Å
• c: 11.83 ± 0.004 Å
• α: 102.15 ± 0.02°
• β: 93.4 ± 0.02°
• γ: 108.16 ± 0.02°
• Cell volume: 764.8 ± 0.5 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.1077
• Weighted residual factors for significantly intense reflections: 0.0956
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No