Information card for entry 4105974

Structure parameters

• Common name: BrBPSSEt
• Formula: C7 H5 Br N3 Se4
• Calculated formula: C7 H5 Br N3 Se4
• SMILES: C12C(=C(Br)C3[Se][Se][N]C=3N2CC)[Se][Se]N=1
• Title of publication: From Magnets to Metals: The Response of Tetragonal Bisdiselenazolyl Radicals to Pressure
• Authors of publication: Alicea A. Leitch; Kristina Lekin; Stephen M. Winter; Laura E. Downie; Hideki Tsuruda; John S. Tse; Masaki Mito; Serge Desgreniers; Paul A. Dube; Sijia Zhang; Qingqing Liu; Changqing Jin; Yasuo Ohishi; Richard T. Oakley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6051 - 6060
• a: 16.3109 ± 0.0014 Å
• b: 16.3109 ± 0.0014 Å
• c: 4.1753 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1110.8 ± 0.2 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: 0.0463
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No