Information card for entry 1570407

Structure parameters

• Chemical name: (dichloromethyl)triphenylphosphonium chloride
• Formula: C19 H16 Cl3 P
• Calculated formula: C19 H16 Cl3 P
• SMILES: c1(ccccc1)[P+](c1ccccc1)(C(Cl)Cl)c1ccccc1.[Cl-]
• 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: 12.2883 ± 0.0002 Å
• b: 12.5399 ± 0.0002 Å
• c: 12.1077 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1865.72 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.1
• 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