Information card for entry 7128557

Structure parameters

• Formula: C33 H21 Cl2 O P
• Calculated formula: C33 H21 Cl2 O P
• SMILES: [P@@]1(=O)(c2ccccc2c2ccc3cccc4c3c2c2c3c4cccc3ccc12)c1ccccc1.C(Cl)Cl
• 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: 11.5367 ± 0.0012 Å
• b: 14.1314 ± 0.0016 Å
• c: 15.3922 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2509.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No