Information card for entry 2242914

Structure parameters

• Common name: (3a<i>SR</i>,9a<i>RS</i>)-2,3,3a,9a-Tetrahydro-1<i>H</i>-cyclopenta[4,5]\ [1,3]selenazolo[3,2-<i>a</i>]pyridinium bromide
• Chemical name: 7-Selena-1λ^5^-azatricyclo[6.4.0.0^2,6^]dodeca-1(12),8,10-trien-1-ylium bromide
• Formula: C10 H12 Br N Se
• Calculated formula: C10 H12 Br N Se
• SMILES: [Br-].C1CC[C@@H]2[Se]c3cccc[n+]3[C@H]12.[Br-].C1CC[C@H]2[Se]c3cccc[n+]3[C@@H]12
• Title of publication: Bromination of bis(pyridin-2-yl) diselenide in methylene chloride: the reaction mechanism and crystal structures of 1<i>H</i>-pyridine-2-selenenyl dibromide and its cycloadduct with cyclopentene (3a<i>SR</i>,9a<i>RS</i>)-2,3,3a,9a-tetrahydro-1<i>H</i>-cyclopenta[4,5][1,3]selenazolo[3,2-<i>a</i>]pyridinium bromide
• Authors of publication: Matsulevich, Zhanna V.; Lukiyanova, Julia M.; Naumov, Vladimir I.; Borisova, Galina N.; Osmanov, Vladimir K.; Borisov, Alexander V.; Grishina, Maria M.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 675 - 679
• a: 6.3333 ± 0.0005 Å
• b: 9.0515 ± 0.0007 Å
• c: 9.5807 ± 0.0007 Å
• α: 111.35 ± 0.001°
• β: 93.657 ± 0.002°
• γ: 93.543 ± 0.001°
• Cell volume: 508.35 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes