Information card for entry 7203686

Structure parameters

• Common name: 1,4-Bis(4-carbomethoxyphenyl)butadiyne
• Chemical name: 1,4-Bis(4-carbomethoxyphenyl)butadiyne
• Formula: C20 H14 O4
• Calculated formula: C20 H14 O4
• SMILES: O(C)C(=O)c1ccc(cc1)C#CC#Cc1ccc(cc1)C(=O)OC
• Title of publication: Synthesis, optical properties, crystal structures and phase behaviour of symmetric, conjugated ethynylarene-based rigid rods with terminal carboxylate groups
• Authors of publication: Tolulope M. Fasina; Jonathan C. Collings; Jacqueline M. Burke; Andrei S. Batsanov; Richard M. Ward; David Albesa-Jové; Laurent Porrès; Andrew Beeby; Judith A. K. Howard; Andrew J. Scott; William Clegg; Stephen W. Watt; Christopher Viney; Todd B. Marder
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2005
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 690
• a: 7.0249 ± 0.0005 Å
• b: 10.4613 ± 0.0008 Å
• c: 11.7016 ± 0.0008 Å
• α: 75.204 ± 0.003°
• β: 72.585 ± 0.003°
• γ: 75.457 ± 0.003°
• Cell volume: 778.97 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No