Information card for entry 1547903

Structure parameters

• Formula: C22 H15 O P
• Calculated formula: C22 H15 O P
• SMILES: P(=O)(c1ccccc1)(C#Cc1ccccc1)C#Cc1ccccc1
• 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: 19.497 ± 0.003 Å
• b: 7.603 ± 0.0012 Å
• c: 11.664 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1729 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No