Information card for entry 1554777

Structure parameters

• Formula: C21 H18 N O3 P
• Calculated formula: C21 H18 N O3 P
• SMILES: P1(=O)(Oc2ccccc2)Nc2c(C=C1c1ccc(OC)cc1)cccc2
• 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: 8.4621 ± 0.0005 Å
• b: 19.7458 ± 0.001 Å
• c: 21.2129 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3544.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No