Information card for entry 4325846

Structure parameters

• Common name: 5
• Formula: C40 H28 Au2 Cl2 P2
• Calculated formula: C40 H28 Au2 Cl2 P2
• SMILES: [Au](Cl)[P](c1ccc2ccc3c([P]([Au]Cl)(c4ccccc4)c4ccccc4)ccc4ccc1c2c34)(c1ccccc1)c1ccccc1
• Title of publication: Metallacyclophanes of 1,6-Bis(diphenylphosphino)pyrene: Excimeric Emission and Effect of Oxygen on Stability of the Rings
• Authors of publication: Jian Hu; Minh-Hai Nguyen; John H. K. Yip
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7429 - 7439
• a: 12.3088 ± 0.0008 Å
• b: 15.1451 ± 0.001 Å
• c: 20.514 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3824.2 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No