Information card for entry 1549452

Structure parameters

• Chemical name: A-1F0
• Formula: C42 H36 N2 O4
• Calculated formula: C42 H36 N2 O4
• SMILES: O(C(=O)c1cc(C#Cc2ccc(N(C)C)cc2)c(cc1C#Cc1ccc(N(C)C)cc1)C(=O)OCc1ccccc1)Cc1ccccc1
• 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: 8.8034 ± 0.0005 Å
• b: 9.6631 ± 0.0006 Å
• c: 10.5046 ± 0.0006 Å
• α: 102.117 ± 0.001°
• β: 107.299 ± 0.001°
• γ: 102.283 ± 0.001°
• Cell volume: 797.12 ± 0.08 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No