Information card for entry 1506858

Structure parameters

• Formula: C18 H20 I2 O2
• Calculated formula: C18 H20 I2 O2
• SMILES: Ic1c(OCCCCC#C)cc(I)c(OCCCCC#C)c1
• 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: 8.0944 ± 0.0004 Å
• b: 13.7017 ± 0.0006 Å
• c: 16.9431 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1879.11 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0209
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No