Information card for entry 1516256

Structure parameters

• Common name: FBPMe
• 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: 4.12168 ± 0.00024 Å
• b: 13.2722 ± 0.0011 Å
• c: 14.8586 ± 0.001 Å
• α: 90°
• β: 84.318 ± 0.005°
• γ: 90°
• Cell volume: 808.83 ± 0.1 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
• RFsqd: 0.17464
• Goodness-of-fit parameter for all reflections: 0.54
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.50918 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No