Information card for entry 4103517

Structure parameters

• Common name: FBPEt_dimer
• Formula: C14 H10 F2 N6 S8
• Calculated formula: C14 H10 F2 N6 S8
• SMILES: FC1C(=S)C(=N\SS/N=C2\C(=S)C(F)=C3SSN=C3N2CC)/N(C2=NSSC=12)CC
• 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: 5.3256 ± 0.0003 Å
• b: 11.3951 ± 0.0007 Å
• c: 17.3934 ± 0.001 Å
• α: 90°
• β: 105.105 ± 0.002°
• γ: 90°
• Cell volume: 1019.06 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No