Information card for entry 7123668

Structure parameters

• Formula: C16 H14 N2 O2
• Calculated formula: C16 H14 N2 O2
• 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: 12.3706 ± 0.0009 Å
• b: 11.2198 ± 0.0007 Å
• c: 4.8807 ± 0.0003 Å
• α: 90°
• β: 103.853 ± 0.006°
• γ: 90°
• Cell volume: 657.72 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No