Information card for entry 4519023

Structure parameters

• Formula: C18 H16 N O3 P
• Calculated formula: C18 H16 N O3 P
• Title of publication: Catalyst-free Hydrophosphinylation of Isocyanates and Isothiocyanates under Low-Added-Solvent Conditions
• Authors of publication: Huke, Cameron D.; Taylor, Laurence J.; Argent, Stephen P.; Kays, Deborah L.
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2021
• Journal volume: 9
• Journal issue: 32
• Pages of publication: 10704 - 10709
• a: 8.4872 ± 0.0003 Å
• b: 11.6741 ± 0.0005 Å
• c: 16.8354 ± 0.0006 Å
• α: 108.405 ± 0.004°
• β: 96.291 ± 0.003°
• γ: 90.405 ± 0.003°
• Cell volume: 1571.67 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No