Information card for entry 7060203

Structure parameters

• Common name: NMeOMeCHO
• Chemical name: 4-(4-methoxyphenylethynyl)-5-(4-formylphenylethynyl)-1-methylimidazolium trifluoroacetate
• Formula: C50 H35 F9 N4 O10
• Calculated formula: C50 H34 F9 N4 O10
• SMILES: O=C(O)C(F)(F)F.[nH+]1c(c(n(c1)C)C#Cc1ccc(cc1)C=O)C#Cc1ccc(OC)cc1.[O-]C(=O)C(F)(F)F.n1(c(c([nH+]c1)C#Cc1ccc(OC)cc1)C#Cc1ccc(cc1)C=O)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: 12.8968 ± 0.0008 Å
• b: 14.4328 ± 0.0009 Å
• c: 14.7466 ± 0.001 Å
• α: 91.829 ± 0.002°
• β: 115.533 ± 0.002°
• γ: 92.604 ± 0.002°
• Cell volume: 2470.2 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.1502
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1972
• Weighted residual factors for all reflections included in the refinement: 0.2456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No