Information card for entry 1555691

Structure parameters

• Common name: ThioBr2
• Formula: C9 H16 B Br2 P S
• Calculated formula: C9 H16 B Br2 P S
• SMILES: [BH3][P](c1c(Br)ccs1)(CBr)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: 7.1372 ± 0.0004 Å
• b: 12.6521 ± 0.0007 Å
• c: 31.0391 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2802.8 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No