Information card for entry 7220417

Structure parameters

• Chemical name: octa-1,3,5,7-tetrayne-1,8-diylbis(4,1-phenylene) diacetate
• Formula: C24 H14 O4
• Calculated formula: C24 H14 O4
• SMILES: C(#CC#CC#CC#Cc1ccc(OC(=O)C)cc1)c1ccc(OC(=O)C)cc1
• Title of publication: Spectral dependence of nonlinear optical properties of symmetrical octatetraynes with p-substituted phenyl end-groups.
• Authors of publication: Arendt, Agata; Kołkowski, Radosław; Samoc, Marek; Szafert, Sławomir
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 20
• Pages of publication: 13680 - 13688
• a: 40.449 ± 0.019 Å
• b: 3.8627 ± 0.001 Å
• c: 11.605 ± 0.003 Å
• α: 90°
• β: 94.87 ± 0.05°
• γ: 90°
• Cell volume: 1806.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No