Information card for entry 1507013

Structure parameters

• Formula: C22 H16 N2 O2
• Calculated formula: C22 H16 N2 O2
• SMILES: c1cccc(C#Cc2cc(c(cc2C#Cc2ccccn2)OC)OC)n1
• Title of publication: Pyridine-capped, oligomeric (o-phenyleneethynylene)s.
• Authors of publication: Shotwell, Sandra; Windscheif, Paul M.; Smith, Mark D.; Bunz, Uwe H. F.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 23
• Pages of publication: 4151 - 4154
• a: 7.8878 ± 0.0011 Å
• b: 26.234 ± 0.004 Å
• c: 8.5049 ± 0.0012 Å
• α: 90°
• β: 98.916 ± 0.003°
• γ: 90°
• Cell volume: 1738.6 ± 0.4 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No