Information card for entry 4034646

Structure parameters

• Formula: C26 H18 Cl3 N2 O2 P
• Calculated formula: C25 H17 N2 O2 P
• SMILES: [P]1(=O)(Oc2ccccc2)Nc2c3ccccc3ccc2C=C1c1ccc(cc1)C#N
• 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: 12.7196 ± 0.0006 Å
• b: 14.8501 ± 0.0007 Å
• c: 15.4304 ± 0.0007 Å
• α: 117.135 ± 0.003°
• β: 106.977 ± 0.003°
• γ: 94.402 ± 0.004°
• Cell volume: 2404.1 ± 0.2 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: 0.1241
• Residual factor for significantly intense reflections: 0.1027
• Weighted residual factors for significantly intense reflections: 0.2856
• Weighted residual factors for all reflections included in the refinement: 0.3052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No