Information card for entry 2008149

Structure parameters

• Common name: dibenzobarrelene
• Chemical name: [2,3:5,6]Dibenzo[2.2.2]octa-2,5,7-triene
• Formula: C16 H12
• Calculated formula: C16 H12
• SMILES: c1cccc2c1C1c3ccccc3C2C=C1
• Title of publication: [2,3:5,6]Dibenzo[2.2.2]octa-2,5,7-triene (<i>C</i>2/<i>c</i>) and [2,3:5,6]dibenzo[2.2.2]octa-2,5-diene
• Authors of publication: Burrows, Lary; Masnovi, John; Baker, Ronald J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 236 - 239
• a: 14.4077 ± 0.0011 Å
• b: 8.0758 ± 0.0007 Å
• c: 19.0278 ± 0.0008 Å
• α: 90°
• β: 92.95 ± 0.005°
• γ: 90°
• Cell volume: 2211 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 2.06
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No