Information card for entry 4108600

Structure parameters

• Common name: ClBPTSFEt
• Formula: C7 H2 Cl F3 N3 S2 Se2
• Calculated formula: C7 H2 Cl F3 N3 S2 Se2
• SMILES: C1(=C2C(=N[Se]S2)N(C2=C1S[Se][N]2)CC(F)(F)F)Cl
• Title of publication: Ferromagnetic Ordering in Bisthiaselenazolyl Radicals: Variations on a Tetragonal Theme
• Authors of publication: Craig M. Robertson; Alicea A. Leitch; Kristina Cvrkalj; Daniel J. T. Myles; Robert W. Reed; Paul A. Dube; Richard T. Oakley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14791 - 14801
• a: 16.2612 ± 0.0008 Å
• b: 16.2612 ± 0.0008 Å
• c: 4.3882 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1160.36 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0246
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No