Information card for entry 1506859

Structure parameters

• Formula: C75.69 H63.38 Cl3.38 I2 O2
• Calculated formula: C75.69 H63.38 Cl3.38 I2 O2
• 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: 12.56 ± 0.0016 Å
• b: 12.9515 ± 0.0017 Å
• c: 23.031 ± 0.003 Å
• α: 84.628 ± 0.003°
• β: 81.298 ± 0.002°
• γ: 76.837 ± 0.002°
• Cell volume: 3599.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1866
• Residual factor for significantly intense reflections: 0.1695
• Weighted residual factors for significantly intense reflections: 0.3945
• Weighted residual factors for all reflections included in the refinement: 0.4056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No