Information card for entry 1554778

Structure parameters

• Formula: C25 H23 N2 O2 P
• Calculated formula: C25 H23 N2 O2 P
• SMILES: P1(=O)(Oc2ccccc2)Nc2c(C=C1c1ccc(cc1)C#N)cc(cc2)C(C)(C)C
• 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: 18.5757 ± 0.0004 Å
• b: 6.176 ± 0.0002 Å
• c: 18.9148 ± 0.0005 Å
• α: 90°
• β: 98.809 ± 0.002°
• γ: 90°
• Cell volume: 2144.38 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No