Information card for entry 1502014

Structure parameters

• Formula: C26 H16 Br2
• Calculated formula: C26 H16 Br2
• SMILES: Brc1ccc(c2c(c3ccc(Br)cc3)c3c(c4c2cccc4)cccc3)cc1
• Title of publication: Sequential oxidative transformation of tetraarylethylenes to 9,10-diarylphenanthrenes and dibenzo[g,p]chrysenes using DDQ as an oxidant.
• Authors of publication: Navale, Tushar S.; Thakur, Khushabu; Rathore, Rajendra
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1634 - 1637
• a: 9.6702 ± 0.0002 Å
• b: 9.6964 ± 0.0002 Å
• c: 11.0895 ± 0.0002 Å
• α: 79.568 ± 0.001°
• β: 77.854 ± 0.001°
• γ: 76.233 ± 0.001°
• Cell volume: 977.9 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No