Information card for entry 1549863

Structure parameters

• Formula: C42 H28 Br2
• Calculated formula: C42 H28 Br2
• SMILES: c1(ccc(cc1)c1ccccc1c1ccc(cc1)c1ccccc1c1ccc(cc1)c1ccccc1c1ccc(cc1)Br)Br
• Title of publication: Alternating oligo(<i>o</i>,<i>p</i>-phenylenes) <i>via</i> ruthenium catalyzed diol-diene benzannulation: orthogonality to cross-coupling enables <i>de novo</i> nanographene and PAH construction.
• Authors of publication: Kasun, Zachary A.; Sato, Hiroki; Nie, Jing; Mori, Yasuyuki; Bender, Jon A.; Roberts, Sean T.; Krische, Michael J.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 40
• Pages of publication: 7866 - 7873
• a: 9.928 ± 0.002 Å
• b: 11.964 ± 0.003 Å
• c: 13.33 ± 0.004 Å
• α: 91.365 ± 0.008°
• β: 90.705 ± 0.008°
• γ: 93.476 ± 0.006°
• Cell volume: 1579.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1287
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No