Information card for entry 2238736

Structure parameters

• Common name: 3,8-Dibromobenzocyclo-octateraene
• Chemical name: (5<i>Z</i>,7<i>Z</i>,9<i>Z</i>)-5,10-Dibromobenzo[8]annulene
• Formula: C12 H8 Br2
• Calculated formula: C12 H8 Br2
• SMILES: BrC1=CC=CC=C(c2c1cccc2)Br
• Title of publication: (5<i>Z</i>,7<i>Z</i>,9<i>Z</i>)-5,10-Dibromobenzo[8]annulene
• Authors of publication: Bender, Christopher O.; Boeré, René T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1641
• a: 8.5289 ± 0.0005 Å
• b: 8.363 ± 0.0005 Å
• c: 15.5645 ± 0.0009 Å
• α: 90°
• β: 105.298 ± 0.0006°
• γ: 90°
• Cell volume: 1070.83 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0207
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No