Information card for entry 1549454

Structure parameters

• Chemical name: A-8
• Formula: C70 H82 F10 N2 O4
• Calculated formula: C70 H82 F10 N2 O4
• SMILES: Fc1c(F)c(F)c(F)c(F)c1COC(=O)c1cc(c(cc1C#Cc1ccc(N(CCCCCCCC)CCCCCCCC)cc1)C(=O)OCc1c(F)c(F)c(F)c(F)c1F)C#Cc1ccc(N(CCCCCCCC)CCCCCCCC)cc1
• Title of publication: Reversible mechanofluorochromism of aniline-terminated phenylene ethynylenes.
• Authors of publication: Sharber, Seth A.; Shih, Kuo-Chih; Mann, Arielle; Frausto, Fanny; Haas, Terry E.; Nieh, Mu-Ping; Thomas, Samuel W.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 5415 - 5426
• a: 22.741 Å
• b: 7.648 Å
• c: 35.273 Å
• α: 90°
• β: 96.81°
• γ: 90°
• Cell volume: 6091.51 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No