Information card for entry 1547902

Structure parameters

• Formula: C46 H48 O2 P2
• Calculated formula: C46 H48 O2 P2
• SMILES: P(=O)(c1ccccc1)(C#Cc1c(cc(C#CP(=O)(c2ccccc2)c2ccccc2)c(c1)CCCCCC)CCCCCC)c1ccccc1
• Title of publication: Poly(p-phenylenediethynylene phosphine)s and Related π-Conjugated Phosphine‒Diyne Polymers: Synthesis, Characterization and Photophysical Properties
• Authors of publication: Rawe, Benjamin W.; Scott, Michael R.; Brown, Christopher M.; MacKenzie, Harvey K.; Gates, Derek P.
• Journal of publication: Macromolecules
• Year of publication: 2017
• Journal volume: 50
• Journal issue: 22
• Pages of publication: 8916
• a: 5.975 ± 0.002 Å
• b: 9.973 ± 0.005 Å
• c: 16.775 ± 0.007 Å
• α: 89.621 ± 0.014°
• β: 81.3 ± 0.01°
• γ: 76.862 ± 0.011°
• Cell volume: 961.8 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No