Information card for entry 7053523

Structure parameters

• Formula: C44 H39 Au Cl P
• Calculated formula: C44 H39 Au Cl P
• SMILES: [Au](Cl)[P]1(C(=C2CCCCC2=C1c1cc2C(c3ccccc3c2cc1)(C)C)c1cc2C(c3ccccc3c2cc1)(C)C)c1ccccc1
• Title of publication: Phosphole-based π-conjugated electroluminescent materials for OLEDs
• Authors of publication: Joly, Damien; Tondelier, Denis; Deborde, Valérie; Geffroy, Bernard; Hissler, Muriel; Réau, Régis
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 8
• Pages of publication: 1603
• a: 11.2536 ± 0.0009 Å
• b: 25.6 ± 0.003 Å
• c: 13.7924 ± 0.0014 Å
• α: 90°
• β: 98.022 ± 0.003°
• γ: 90°
• Cell volume: 3934.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No