Information card for entry 1554780

Structure parameters

• Formula: C21 H15 N2 O2 P
• Calculated formula: C21 H15 N2 O2 P
• SMILES: P1(=O)(Oc2ccccc2)Nc2c(C=C1c1ccc(cc1)C#N)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: 24.331 ± 0.004 Å
• b: 10.2408 ± 0.0018 Å
• c: 14.54 ± 0.003 Å
• α: 90°
• β: 102.686 ± 0.003°
• γ: 90°
• Cell volume: 3534.5 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0568
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No