Information card for entry 1549453

Structure parameters

• Chemical name: A-2
• Formula: C46 H34 F10 N2 O4
• Calculated formula: C46 H34 F10 N2 O4
• SMILES: Fc1c(COC(=O)c2cc(c(cc2C#Cc2ccc(N(CC)CC)cc2)C(=O)OCc2c(F)c(F)c(F)c(F)c2F)C#Cc2ccc(N(CC)CC)cc2)c(F)c(F)c(F)c1F
• 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: 7.6139 ± 0.0006 Å
• b: 10.1143 ± 0.0008 Å
• c: 12.847 ± 0.001 Å
• α: 95.814 ± 0.002°
• β: 92.348 ± 0.002°
• γ: 93.463 ± 0.002°
• Cell volume: 981.35 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No