Information card for entry 7060202

Structure parameters

• Common name: NMePhCHO_TFA
• Chemical name: 4-phenylethynyl-5-(4-formylphenylethynyl)-1-methylimidazolium trifluoroacetate
• Formula: C23 H15 F3 N2 O3
• Calculated formula: C23 H15 F3 N2 O3
• SMILES: [O-]C(=O)C(F)(F)F.n1(c(c([nH+]c1)C#Cc1ccccc1)C#Cc1ccc(cc1)C=O)C
• 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: 9.541 ± 0.0016 Å
• b: 5.0337 ± 0.0009 Å
• c: 21.921 ± 0.004 Å
• α: 90°
• β: 99.137 ± 0.005°
• γ: 90°
• Cell volume: 1039.4 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No