Information card for entry 1570406

Structure parameters

• Chemical name: (iodomethyl)(triphenyl)phosphanium iodide
• Formula: C19 H17 I2 P
• Calculated formula: C19 H17 I2 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: 14.8074 ± 0.0002 Å
• b: 12.4892 ± 0.0002 Å
• c: 20.5366 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3797.89 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No