Information card for entry 7113297

Structure parameters

• Common name: HBPSSEt
• Formula: C7 H6 N3 Se4
• Calculated formula: C7 H6 N3 Se4
• SMILES: [Se]1N=c2n(c3[N][Se][Se]c3cc2[Se]1)CC
• Title of publication: Spin-canting in heavy atom heterocyclic radicals
• Authors of publication: Leitch, Alicea A.; Brusso, Jaclyn L.; Cvrkalj, Kristina; Reed, Robert W.; Robertson, Craig M.; Dube, Paul A.; Oakley, Richard T.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 32
• Pages of publication: 3368 - 3370
• a: 4.9965 ± 0.0004 Å
• b: 15.1932 ± 0.0011 Å
• c: 13.863 ± 0.0011 Å
• α: 90°
• β: 100.148 ± 0.001°
• γ: 90°
• Cell volume: 1035.92 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0409
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7102084
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No