Information card for entry 4029546

Structure parameters

• Formula: C23 H17 Br Cl2
• Calculated formula: C23 H17 Br Cl2
• SMILES: Brc1ccc(cc1)C(/C=C(c1ccccc1)/Cl)/C=C(\c1ccccc1)Cl
• Title of publication: Boron trihalide mediated alkyne-aldehyde coupling reactions: a mechanistic investigation.
• Authors of publication: Kabalka, George W.; Yao, Min-Liang; Borella, Scott; Wu, Zhongzhi; Ju, Yu-Hong; Quick, Travis
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2668 - 2673
• a: 8.73 ± 0.002 Å
• b: 13.248 ± 0.003 Å
• c: 16.912 ± 0.004 Å
• α: 90°
• β: 95.957 ± 0.004°
• γ: 90°
• Cell volume: 1945.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No