Information card for entry 1545595

Structure parameters

• Formula: C39 H51 O3 P
• Calculated formula: C39 H50.988 O3 P
• SMILES: P(c1ccccc1OCC1CCCCC1)(c1ccccc1OCC1CCCCC1)c1ccccc1OCC1CCCCC1
• 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: 10.8957 ± 0.0014 Å
• b: 13.0496 ± 0.0016 Å
• c: 13.9607 ± 0.0017 Å
• α: 101.403 ± 0.002°
• β: 109.481 ± 0.002°
• γ: 104.921 ± 0.002°
• Cell volume: 1718.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.75 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: 0.0761
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No