Information card for entry 1554779

Structure parameters

• Formula: C22.5 H14.5 Cl1.5 F3 N2 O2 P
• Calculated formula: C22.5 H14 Cl1.5 F3 N2 O2 P
• Title of publication: Synthesis, photophysical properties, and self-dimerization studies of 2-λ5-phosphaquinolin-2-ones
• Authors of publication: Bard, Jeremy P.; Deng, Chun-Lin; Richardson, Hannah C.; Odulio, Jacob M.; Barker, Joshua E.; Zakharov, Lev N.; Cheong, Paul H.-Y.; Johnson, Darren W.; Haley, Michael M.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1257
• a: 29.394 ± 0.003 Å
• b: 6.3419 ± 0.0005 Å
• c: 28.119 ± 0.003 Å
• α: 90°
• β: 121.188 ± 0.004°
• γ: 90°
• Cell volume: 4484.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2236
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No