Information card for entry 4103520

Structure parameters

• Common name: FBPEt
• Formula: C7 H5 F N3 S4
• Calculated formula: C7 H5 F N3 S4
• Title of publication: Hysteretic Spin Crossover between a Bisdithiazolyl Radical and Its Hypervalent σ-Dimer
• Authors of publication: Kristina Lekin; Stephen M. Winter; Laura E. Downie; Xuezhao Bao; John S. Tse; Serge Desgreniers; Richard A. Secco; Paul A. Dube; Richard T. Oakley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16212 - 16224
• a: 5.2038 ± 0.00035 Å
• b: 11.6317 ± 0.0004 Å
• c: 17.7657 ± 0.0009 Å
• α: 90°
• β: 105.746 ± 0.005°
• γ: 90°
• Cell volume: 1034.99 ± 0.1 ų
• Cell temperature: 393 K
• Ambient diffraction temperature: 393 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: 0.61512
• Goodness-of-fit parameter for all reflections: 1151.95
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5405 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes