Information card for entry 4117825

Structure parameters

• Formula: C38 H27 O4 P S
• Calculated formula: C38 H27 O4 P S
• SMILES: P1(=S)(c2c3cc(OC)cc(OC)c3c3cccc4c5cccc6c7c(OC)cc(OC)cc7c1c(c2c34)c56)c1ccccc1
• Title of publication: Dibenzophosphapentaphenes: Exploiting P Chemistry for Gap Fine-Tuning and Coordination-Driven Assembly of Planar Polycyclic Aromatic Hydrocarbons
• Authors of publication: Pierre-Antoine Bouit; Aude Escande; Rózsa Szücs; Dénes Szieberth; Christophe Lescop; László Nyulászi; Muriel Hissler; Régis Réau
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6524 - 6527
• a: 10.571 ± 0.011 Å
• b: 12.8345 ± 0.0014 Å
• c: 21.125 ± 0.002 Å
• α: 90°
• β: 91.8493 ± 0.0041°
• γ: 90°
• Cell volume: 2865 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.159
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.2419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No