Information card for entry 4117826

Structure parameters

• Formula: C41 H32 Cl2 F3 O7 P S2
• Calculated formula: C41 H32 Cl2 F3 O7 P S2
• SMILES: [P+]1(SC)(c2c3cc(cc(c3c3cccc4c5cccc6c7c(cc(cc7c1c(c2c34)c56)OC)OC)OC)OC)c1ccccc1.C(S(=O)(=O)[O-])(F)(F)F.ClCCl
• 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: 9.1252 ± 0.0004 Å
• b: 14.5686 ± 0.0006 Å
• c: 16.1866 ± 0.0008 Å
• α: 112.794 ± 0.003°
• β: 102.556 ± 0.002°
• γ: 94.197 ± 0.002°
• Cell volume: 1906.52 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No