Information card for entry 7129027

Structure parameters

• Common name: boron trichloride dimethyl sulfide
• Formula: C2 H6 B I3 S
• Calculated formula: C2 H6 B I3 S
• SMILES: I[B](I)(I)[S](C)C
• Title of publication: Access to adducts of parent iminoborane isomers, HBNH and NBH₂, using frustrated Lewis pair chelation.
• Authors of publication: Frenette, Brandon L.; Omaña, Alvaro A; Ferguson, Michael J.; Zhou, Yuqiao; Rivard, Eric
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 83
• Pages of publication: 10895 - 10898
• a: 7.0765 ± 0.0004 Å
• b: 7.2293 ± 0.0003 Å
• c: 18.9898 ± 0.0009 Å
• α: 90°
• β: 92.749 ± 0.002°
• γ: 90°
• Cell volume: 970.36 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0305
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No