Information card for entry 1558780

Structure parameters

• Formula: C16 H16 Br2
• Calculated formula: C16 H16 Br2
• SMILES: C([C@H](c1ccccc1)Br)C[C@@H](c1ccccc1)Br
• Title of publication: Boron Tribromide as Reagent for Anti-Markovnikov Addition of HBr to Cyclopropanes
• Authors of publication: Gieuw, Matthew H.; Chen, Shuming; Ke, Zhihai; Houk, Kendall N.; Yeung, Ying-Yeung
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 8.2066 ± 0.0005 Å
• b: 16.0484 ± 0.001 Å
• c: 5.6011 ± 0.0003 Å
• α: 90°
• β: 100.525 ± 0.002°
• γ: 90°
• Cell volume: 725.27 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No