Information card for entry 7128560

Structure parameters

• Formula: C32 H21 O P
• Calculated formula: C32 H21 O P
• SMILES: c1(ccccc1)[P@@]1(=O)c2ccc3ccccc3c2c2c(c3c1cccc3)ccc1ccccc21
• Title of publication: Stereospecific synthesis of chiral P-containing polyaromatics based on 7-membered P-rings.
• Authors of publication: Mokrai, Réka; Mocanu, Anabella; Duffy, Matthew P.; Vives, Thomas; Caytan, Elsa; Dorcet, Vincent; Roisnel, Thierry; Nyulászi, László; Benkő, Zoltán; Bouit, Pierre-Antoine; Hissler, Muriel
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 59
• Pages of publication: 7256 - 7259
• a: 8.4045 ± 0.0005 Å
• b: 15.4654 ± 0.0008 Å
• c: 17.2962 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2248.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No