Information card for entry 4325847

Structure parameters

• Common name: 6
• Formula: C40 H28 O2 P2
• Calculated formula: C40 H28 O2 P2
• SMILES: c1(ccc2c3c1ccc1ccc(P(=O)(c4ccccc4)c4ccccc4)c(cc2)c31)P(=O)(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: 9.1022 ± 0.0005 Å
• b: 9.5051 ± 0.0005 Å
• c: 9.9259 ± 0.0006 Å
• α: 67.706 ± 0.001°
• β: 71.735 ± 0.001°
• γ: 77.666 ± 0.001°
• Cell volume: 750.14 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No