Information card for entry 1555692

Structure parameters

• Common name: 3-4Br2
• Formula: C9 H16 B Br2 P S
• Calculated formula: C9 H16 B Br2 P S
• SMILES: [BH3][P](c1c(Br)c(Br)cs1)(C(C)(C)C)C
• Title of publication: Catalyst-Free and Regioconvergent Substitution Reactions of Bromothiophenes with a BH3-Substituted Phosphide Anion.
• Authors of publication: Imamoto, Tsuneo; Horiuchi, Yumi; Tamura, Ken; Sugiya, Masashi; Masu, Hyuma
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 4132 - 4135
• a: 10.1556 ± 0.0006 Å
• b: 12.2943 ± 0.0007 Å
• c: 11.2898 ± 0.0006 Å
• α: 90°
• β: 101.946 ± 0.0007°
• γ: 90°
• Cell volume: 1379.07 ± 0.13 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.036
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No