Information card for entry 7060206

Structure parameters

• Common name: NMeCHOCHO
• Chemical name: 4,5-bis(4-formylphenylethynyl)-1-methylimidazole
• Formula: C22 H14 N2 O2
• Calculated formula: C22 H14 N2 O2
• SMILES: c1n(c(c(n1)C#Cc1ccc(cc1)C=O)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: 9.5584 ± 0.0003 Å
• b: 22.8679 ± 0.0006 Å
• c: 8.4503 ± 0.0002 Å
• α: 90°
• β: 106.787 ± 0.001°
• γ: 90°
• Cell volume: 1768.36 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.454
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No