Information card for entry 1502011

Structure parameters

• Formula: C26 H14 Br4
• Calculated formula: C26 H14 Br4
• SMILES: Brc1cc2c(c(c(c3c2cc(Br)cc3)c2ccc(Br)cc2)c2ccc(Br)cc2)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: 9.5315 ± 0.0006 Å
• b: 10.4853 ± 0.0005 Å
• c: 11.9199 ± 0.0006 Å
• α: 81.715 ± 0.002°
• β: 76.668 ± 0.003°
• γ: 79.787 ± 0.003°
• Cell volume: 1134.17 ± 0.11 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: 0.0422
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No