Information card for entry 7133202

Structure parameters

• Common name: 9-phosphatriptycene oxide hemihydrate
• Chemical name: 9-phosphatriptycene oxide hemihydrate
• Formula: C38 H28 O3 P2
• Calculated formula: C38.0076 H28.0052 O3.0004 P2.0004
• Title of publication: Regulating iminophosphorane PN bond reactivity through geometric constraints with cage-shaped triarylphosphines.
• Authors of publication: Hu, Lei; Chakraborty, Sayandip; Tumanov, Nikolay; Wouters, Johan; Robiette, Raphaël; Berionni, Guillaume
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• a: 16.51047 ± 0.0001 Å
• b: 16.41081 ± 0.0001 Å
• c: 23.08005 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6253.54 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No