Information card for entry 1516257

Structure parameters

• Common name: FBPMe-radical-100K-cell-I
• Formula: C6 H3 F N3 S4
• Calculated formula: C6 H3 F N3 S4
• SMILES: S1SC2=C([N]1)N(C1=NSSC1=C2F)C
• Title of publication: Heat, Pressure and Light-Induced Interconversion of Bisdithiazolyl Radicals and Dimers.
• Authors of publication: Lekin, Kristina; Phan, Hoa; Winter, Stephen M.; Wong, Joanne W. L.; Leitch, Alicea A.; Laniel, Dominique; Yong, Wenjun; Secco, Richard A.; Tse, John S.; Desgreniers, Serge; Dube, Paul A.; Shatruk, Michael; Oakley, Richard T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 22
• Pages of publication: 8050
• a: 4.789 ± 0.005 Å
• b: 12.683 ± 0.014 Å
• c: 16.281 ± 0.016 Å
• α: 90°
• β: 74.89 ± 0.03°
• γ: 90°
• Cell volume: 954.7 ± 1.7 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: 0.1175
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No