Information card for entry 4519022

Structure parameters

• Formula: C47.01 H44.01 N2 O4 P2
• Calculated formula: C47.014 H44.014 N2 O4 P2
• 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: 8.7408 ± 0.0002 Å
• b: 10.399 ± 0.0003 Å
• c: 11.263 ± 0.0003 Å
• α: 82.043 ± 0.002°
• β: 85.124 ± 0.002°
• γ: 82.282 ± 0.002°
• Cell volume: 1002.41 ± 0.05 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: 0.0366
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No