Information card for entry 2218577

Structure parameters

• Chemical name: 1,4-Bis[(2,6-dimethoxyphenyl)ethynyl]benzene
• Formula: C26 H22 O4
• Calculated formula: C26 H22 O4
• SMILES: COc1cccc(c1C#Cc1ccc(cc1)C#Cc1c(OC)cccc1OC)OC
• Title of publication: 1,4-Bis[(2,6-dimethoxyphenyl)ethynyl]benzene
• Authors of publication: Ono, Katsuhiko; Tsukamoto, Kenichi; Tomura, Masaaki; Saito, Katsuhiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1069
• a: 12.391 ± 0.004 Å
• b: 10.313 ± 0.003 Å
• c: 16.611 ± 0.005 Å
• α: 90°
• β: 95.323 ± 0.004°
• γ: 90°
• Cell volume: 2113.5 ± 1.1 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• 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: 0.0654
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes