Information card for entry 4035953

Structure parameters

• Formula: C28 H17 O P
• Calculated formula: C28 H17 O P
• SMILES: c12cc3ccc4cccc5ccc(c3c45)c1c1ccccc1[P]2(=O)c1ccccc1
• Title of publication: Synthesis, Optical, and Redox Properties of Regioisomeric Benzoheterocycles-Fused Pyrene.
• Authors of publication: Mocanu, Anabella; Szűcs, Rózsa; Caytan, Elsa; Roisnel, Thierry; Dorcet, Vincent; Bouit, Pierre-Antoine; Nyulászi, László; Hissler, Muriel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 957 - 962
• a: 16.2996 ± 0.0009 Å
• b: 9.0953 ± 0.0005 Å
• c: 13.4799 ± 0.0006 Å
• α: 90°
• β: 101.291 ± 0.002°
• γ: 90°
• Cell volume: 1959.71 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.129
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No