Information card for entry 7060205

Structure parameters

• Common name: NMePhPh-TFA
• Chemical name: 4,5-bis(phenylethynyl)-1-methylimidazolium trifluoroacetate
• Formula: C22 H15 F3 N2 O2
• Calculated formula: C22 H15 F3 N2 O2
• SMILES: n1(c(c([nH+]c1)C#Cc1ccccc1)C#Cc1ccccc1)C.O=C([O-])C(F)(F)F
• Title of publication: V-shaped fluorophores with a 1-methyl-4,5-bis(arylethynyl)imidazole skeleton displaying solid-state fluorescence, acid responsiveness, and remarkable fluorescence solvatochromism
• Authors of publication: Miura, Youhei; Kobayashi, Kotaro; Yoshioka, Naoki
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 2
• Pages of publication: 898 - 905
• a: 21.855 ± 0.007 Å
• b: 5.4499 ± 0.0015 Å
• c: 16.896 ± 0.005 Å
• α: 90°
• β: 94.485 ± 0.01°
• γ: 90°
• Cell volume: 2006.3 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1298
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1948
• Weighted residual factors for all reflections included in the refinement: 0.24
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No