Information card for entry 1506857

Structure parameters

• Formula: C86 H62 O2
• Calculated formula: C86 H62 O2
• SMILES: c1(c(cc(c(c1)OCc1c(c(c(c(c1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C#Cc1c(cccc1)C)OCc1cc(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C#Cc1c(cccc1)C
• Title of publication: Jacketed Poly(p-phenyleneethynylene)s: Nonaggregating Conjugated Polymers as Blue-Emitting Rods
• Authors of publication: Englert, Brian C.; Smith, Mark D.; Hardcastle, Kenneth I.; Bunz, Uwe H. F.
• Journal of publication: Macromolecules
• Year of publication: 2004
• Journal volume: 37
• Journal issue: 22
• Pages of publication: 8212
• a: 14.2586 ± 0.0019 Å
• b: 15.31 ± 0.002 Å
• c: 17.941 ± 0.002 Å
• α: 75.054 ± 0.003°
• β: 78.969 ± 0.003°
• γ: 64.198 ± 0.002°
• Cell volume: 3392.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.2259
• Weighted residual factors for all reflections included in the refinement: 0.2496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No