Information card for entry 4325845

Structure parameters

• Common name: 4
• Formula: C57 H38 Ag F3 O3 P2 S
• Calculated formula: C57 H38 Ag F3 O3 P2 S
• SMILES: [Ag]([P](c1ccc2ccc3cccc4ccc1c2c34)(c1ccccc1)c1ccccc1)([P](c1ccc2ccc3cccc4ccc1c2c34)(c1ccccc1)c1ccccc1)OS(=O)(=O)C(F)(F)F
• 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: 11.3616 ± 0.0004 Å
• b: 19.8387 ± 0.0008 Å
• c: 20.8318 ± 0.0008 Å
• α: 90°
• β: 103.567 ± 0.001°
• γ: 90°
• Cell volume: 4564.5 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.0923
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No