Information card for entry 1570398

Structure parameters

• Chemical name: (dibromomethyl)triphenylphosphonium bromide dimethylsulfoxide solvate
• Formula: C21 H22 Br3 O P S
• Calculated formula: C21 H22 Br3 O P S
• Title of publication: Supramolecular "baking powder": a hexameric halogen-bonded phosphonium salt cage encapsulates and functionalises small-molecule carbonyl compounds.
• Authors of publication: Marrett, Joseph M.; Titi, Hatem M.; Teoh, Yong; Friščić, Tomislav
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 298 - 306
• a: 33.4643 ± 0.0005 Å
• b: 33.4643 ± 0.0005 Å
• c: 11.1613 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10824.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No