Information card for entry 4035928

Structure parameters

• Formula: C25 H16 Br2 Cl2 O2
• Calculated formula: C25 H16 Br2 Cl2 O2
• SMILES: Brc1ccc(O)c2c1c1ccccc1c1ccccc1c1c2c(O)ccc1Br.ClCCl
• Title of publication: Synthesis and Application of Substituted 1,16-Dihydroxytetraphenylenes in Catalytic Asymmetric Allylboration of Ketones.
• Authors of publication: Chai, Guo-Li; Zhu, Bo; Chang, Junbiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 1
• Pages of publication: 120 - 127
• a: 13.6805 ± 0.0016 Å
• b: 9.6013 ± 0.0011 Å
• c: 18.12 ± 0.002 Å
• α: 90°
• β: 107.042 ± 0.003°
• γ: 90°
• Cell volume: 2275.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No