Information card for entry 4103516

Structure parameters

• Formula: C7 H5 F N3 S4
• Calculated formula: C7 H5 F N3 S4
• SMILES: C12=C(C(F)=C3SSN=C3N2CC)SS[N]1
• 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: 15.8542 ± 0.0007 Å
• b: 15.8542 ± 0.0007 Å
• c: 4.1273 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1037.42 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 113
• Hermann-Mauguin space group symbol: P -4 21 m
• Hall space group symbol: P -4 2ab
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No