Information card for entry 7060208

Structure parameters

• Chemical name: 4,5-bis(4-methoxyphenylethynyl)-1-methyl-imidazole
• Formula: C22 H18 N2 O2
• Calculated formula: C22 H18 N2 O2
• SMILES: c1(C#Cc2ccc(cc2)OC)c(C#Cc2ccc(cc2)OC)ncn1C
• 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: 10.4483 ± 0.0009 Å
• b: 7.9356 ± 0.0007 Å
• c: 22.7149 ± 0.0018 Å
• α: 90°
• β: 95.017 ± 0.003°
• γ: 90°
• Cell volume: 1876.2 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.139
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2446
• Weighted residual factors for all reflections included in the refinement: 0.295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.438
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No