Information card for entry 7123662

Structure parameters

• Formula: C25 H20 F3 N3 O4
• Calculated formula: C25 H20 F3 N3 O4
• Title of publication: Aluminium-catalysed isocyanate trimerization, enhanced by exploiting a dynamic coordination sphere
• Authors of publication: Bahili, Mohammed A.; Stokes, Emily C.; Amesbury, Robert C.; Ould, Darren M. C.; Christo, Bashar; Horne, Rhian J.; Kariuki, Benson M.; Stewart, Jack A.; Taylor, Rebekah L.; Williams, P. Andrew; Jones, Matthew D.; Harris, Kenneth D. M.; Ward, Benjamin D.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 13.5703 ± 0.0005 Å
• b: 11.6337 ± 0.0005 Å
• c: 14.6589 ± 0.0006 Å
• α: 90°
• β: 98.895 ± 0.004°
• γ: 90°
• Cell volume: 2286.41 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No