Information card for entry 7220416

Structure parameters

• Chemical name: diethyl 4,4'-(octa-1,3,5,7-tetrayne-1,8-diyl)dibenzoate
• Formula: C26 H18 O4
• Calculated formula: C26 H18 O4
• SMILES: O(C(=O)c1ccc(C#CC#CC#CC#Cc2ccc(cc2)C(=O)OCC)cc1)CC
• 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: 3.8538 ± 0.0009 Å
• b: 10.179 ± 0.003 Å
• c: 13 ± 0.003 Å
• α: 97.18 ± 0.05°
• β: 96.03 ± 0.05°
• γ: 100.6 ± 0.05°
• Cell volume: 493 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No