Information card for entry 1506860

Structure parameters

• Formula: C20 H24 I2 O6
• Calculated formula: C20 H24 I2 O6
• SMILES: Ic1cc(OCCOCCOCC#C)c(I)cc1OCCOCCOCC#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: 15.8462 ± 0.0009 Å
• b: 7.6297 ± 0.0004 Å
• c: 9.3907 ± 0.0006 Å
• α: 90°
• β: 105.906 ± 0.001°
• γ: 90°
• Cell volume: 1091.88 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0196
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No