Information card for entry 1516255

Structure parameters

• Common name: FBPMe-beta
• Formula: C12 H6 F2 N6 S8
• Calculated formula: C12 H6 F2 N6 S8
• SMILES: CN1C2=NSSC2=C(C(=S)/C1=N\SS/N=C1\C(=S)C(F)=C2C(N1C)=NSS2)F
• 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: 4.6011 ± 0.0007 Å
• b: 12.7317 ± 0.0019 Å
• c: 15.9122 ± 0.0019 Å
• α: 90°
• β: 78.949 ± 0.004°
• γ: 90°
• Cell volume: 914.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0774
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No