Information card for entry 1549455

Structure parameters

• Chemical name: A-4
• Formula: C54 H50 F4 N10 O2
• Calculated formula: C40.5 H19.5 F7.5 N1.5 O3
• 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: 12.392 ± 0.0007 Å
• b: 17.6527 ± 0.0009 Å
• c: 18.8864 ± 0.001 Å
• α: 95.161 ± 0.003°
• β: 103.759 ± 0.003°
• γ: 106.881 ± 0.003°
• Cell volume: 3783.4 ± 0.4 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: 0.3115
• Residual factor for significantly intense reflections: 0.2346
• Weighted residual factors for significantly intense reflections: 0.5424
• Weighted residual factors for all reflections included in the refinement: 0.5936
• Goodness-of-fit parameter for all reflections included in the refinement: 3.541
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No