Information card for entry 1545596

Structure parameters

• Formula: C39 H51 O3 P
• Calculated formula: C38.9645 H50.855 O3 P
• SMILES: P(c1ccccc1OC1CCCCCC1)(c1ccccc1OC1CCCCCC1)c1ccccc1OC1CCCCCC1
• Title of publication: Direct heteroarylation polymerization: guidelines for defect-free conjugated polymers
• Authors of publication: Bura, Thomas; Beaupré, Serge; Légaré, Marc-André; Quinn, Jesse; Rochette, Etienne; Blaskovits, J. Terence; Fontaine, Frédéric-Georges; Pron, Agnieszka; Li, Yuning; Leclerc, Mario
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3913
• a: 10.2109 ± 0.0013 Å
• b: 18.659 ± 0.002 Å
• c: 35.308 ± 0.004 Å
• α: 90°
• β: 94.153 ± 0.002°
• γ: 90°
• Cell volume: 6709.4 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.55 K
• Number of distinct elements: 4
• 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: 0.0787
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No