Information card for entry 1570394

Structure parameters

• Chemical name: (dibromomethyl)(triphenyl)phosphanium bromide acetic acid solvate
• Formula: C21 H20 Br3 O2 P
• Calculated formula: C21 H20 Br3 O2 P
• 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: 32.4936 ± 0.0008 Å
• b: 32.4936 ± 0.0008 Å
• c: 11.3322 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10361.9 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No