Information card for entry 7203685

Structure parameters

• Common name: 1,2-bis(4'-carbomethoxyphenyl)ethyne
• Chemical name: 1,2-bis(4'-carbomethoxyphenyl)ethyne
• Formula: C18 H14 O4
• Calculated formula: C18 H14 O4
• SMILES: COC(=O)c1ccc(cc1)C#Cc1ccc(C(=O)OC)cc1
• 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: 7.1061 ± 0.0008 Å
• b: 5.9558 ± 0.0007 Å
• c: 34.129 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1444.4 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 3
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No