Information card for entry 4034645

Structure parameters

• Formula: C25 H20 N O4 P S
• Calculated formula: C25 H20 N O4 P S
• SMILES: S(=O)(=O)(c1ccc(C2=Cc3c(N[P]2(=O)Oc2ccccc2)c2c(cc3)cccc2)cc1)C
• Title of publication: Naphtho[2,1- e]-1,2-azaphosphorine 2-Oxide Derivatives: Synthesis, Optoelectronic Properties, and Self-Dimerization Phenomena.
• Authors of publication: Deng, Chun-Lin; Bard, Jeremy P.; Zakharov, Lev N.; Johnson, Darren W.; Haley, Michael M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 8131 - 8139
• a: 8.3012 ± 0.0003 Å
• b: 11.343 ± 0.0004 Å
• c: 13.0055 ± 0.0005 Å
• α: 93.515 ± 0.002°
• β: 103.769 ± 0.002°
• γ: 110.518 ± 0.002°
• Cell volume: 1099.77 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No