Information card for entry 4108604

Structure parameters

• Common name: BrBPTSEt
• Formula: C7 H5 Br N3 S2 Se2
• Calculated formula: C7 H5 Br N3 S2 Se2
• SMILES: C12=C(C(Br)=C3C(N2CC)=N[Se]S3)S[Se][N]1
• 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: 16.0885 ± 0.0007 Å
• b: 16.0885 ± 0.0007 Å
• c: 4.1339 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1070.02 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0195
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.041
• 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