Information card for entry 4032455

Structure parameters

• Formula: C36 H28 Br2 O2
• Calculated formula: C36 H28 Br2 O2
• SMILES: Brc1ccc(c2ccc([C@@H]3c4c(OC)ccc(OC)c4[C@@H](C=C3)c3ccc(cc3)c3ccc(Br)cc3)cc2)cc1
• Title of publication: Synthesis and Characterization of Functionalized [12]Cycloparaphenylenes Containing Four Alternating Biphenyl and Naphthyl Units.
• Authors of publication: Farajidizaji, Behzad; Huang, Changfeng; Thakellapalli, Haresh; Li, Shuangjiang; Akhmedov, Novruz G.; Popp, Brian V.; Petersen, Jeffrey L.; Wang, Kung K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 8
• Pages of publication: 4458 - 4464
• a: 10.6995 ± 0.0004 Å
• b: 15.0959 ± 0.0006 Å
• c: 34.2987 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5539.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No