Information card for entry 1516254

Structure parameters

• Common name: FBPMe-alpha
• 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: 17.301 ± 0.003 Å
• b: 4.0582 ± 0.0007 Å
• c: 26.249 ± 0.004 Å
• α: 90°
• β: 92.074 ± 0.004°
• γ: 90°
• Cell volume: 1841.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No