Information card for entry 2220739

Structure parameters

• Chemical name: 1,4-Bis[(3,5-dimethoxyphenyl)ethynyl]benzene
• Formula: C26 H22 O4
• Calculated formula: C26 H22 O4
• SMILES: c1(cc(cc(c1)C#Cc1ccc(cc1)C#Cc1cc(cc(c1)OC)OC)OC)OC
• Title of publication: 1,4-Bis[(3,5-dimethoxyphenyl)ethynyl]benzene
• Authors of publication: Ono, Katsuhiko; Nakagawa, Koki; Tomura, Masaaki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o346
• a: 8.898 ± 0.0005 Å
• b: 19.461 ± 0.0008 Å
• c: 12.282 ± 0.0005 Å
• α: 90°
• β: 100.607 ± 0.001°
• γ: 90°
• Cell volume: 2090.46 ± 0.17 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes