Information card for entry 7060207

Structure parameters

• Common name: NMeOMeCHO
• Chemical name: 4-(4-methoxyphenylethynyl)-5-(4-formylphenylethynyl)-1-methylimidazole
• Formula: C22 H16 N2 O2
• Calculated formula: C22 H16 N2 O2
• SMILES: O(c1ccc(C#Cc2ncn(c2C#Cc2ccc(cc2)C=O)C)cc1)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: 9.332 ± 0.0004 Å
• b: 9.83 ± 0.0004 Å
• c: 11.3679 ± 0.0005 Å
• α: 97.151 ± 0.002°
• β: 114.146 ± 0.001°
• γ: 102.008 ± 0.002°
• Cell volume: 904.73 ± 0.07 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.396
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No