Information card for entry 2018823

Structure parameters

• Common name: 2,3-Dibromobenzobarrelene
• Chemical name: (1<i>S</i><i>R</i>,4<i>R</i><i>S</i>)-2,3-dibromo-1,4-ethenonaphthalene
• Formula: C12 H8 Br2
• Calculated formula: C12 H8 Br2
• SMILES: BrC1=C(Br)[C@@H]2c3ccccc3[C@H]1C=C2
• Title of publication: A tetrabromo-1,4-ethanonaphthalene and related dibromo-1,4-ethenonaphthalene
• Authors of publication: Boeré, René T.; Bender, Christopher O.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 247 - 250
• a: 9.52 ± 0.003 Å
• b: 6.5032 ± 0.0018 Å
• c: 17.124 ± 0.005 Å
• α: 90°
• β: 100.826 ± 0.003°
• γ: 90°
• Cell volume: 1041.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes