Information card for entry 4117827

Structure parameters

• Formula: C76 H54 Au B0 Cl0 F0 O8 P2 S0
• Calculated formula: C76 H54 Au O8 P2
• SMILES: c12c3cc(OC)cc(c3c3cccc4c5c6c(ccc5)c5c(OC)cc(OC)cc5c([P]1([Au][P]1(c5c7cc(cc(c7c7cccc8c9cccc%10c%11c(OC)cc(OC)cc%11c1c(c5c78)c9%10)OC)OC)c1ccccc1)c1ccccc1)c6c2c34)OC
• 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: 12.7622 ± 0.0011 Å
• b: 13.2528 ± 0.001 Å
• c: 14.1164 ± 0.001 Å
• α: 87.397 ± 0.004°
• β: 79.573 ± 0.004°
• γ: 61.235 ± 0.004°
• Cell volume: 2056 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No