| Synthesis and Crystal Structure of a Luminescent Compound 5-（1H-benzoimidazol-2-yl）- 3H-[ 1,2,3 ] triazole-4-carboxylic Acid |
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| 作者姓名： | SUN Chen-Guang ZENG Ming-Hua XU Kang-Zhen SONG Ji-Rong |
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| 作者单位： | [1]School of Chemical Engineering, Northwest University, Xi ＇an 710069, China [2]College of Chemistry ＆ Materials Science, Northwest University, Xi ＇an 710069, China |
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| 基金项目： | Supported by NNSFC （No. 91022015） |
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| 摘 要： | The title compound, 5-(1H-benzoimidazol-2-yl)-3H-1,2,3]triazole-4-carboxylic acid (C10H7N5O2·C3H7NO, Mr=302.30), has been synthesized and characterized by FT-IR and ESI-MS, 1 H-NMR spectroscopy and X-ray single-crystal diffraction. Crystal structure of the title compound was grown from DMF by slow diffusion at room temperature. Crystal data: orthorhombic structure, space group Pna21 with a=6.9635(3), b=19.4398(7), c=30.6165(12), V=4144.5(3)3, Z=12, Dc=1.454 g/cm 3, μ(MoKα)=0.108 mm-1, and F(000)=1896. The structure was refined to R=0.0450 and wR=0.0975 for 3578 observed reflections with I>2σ(I). The intermolecular hydrogen bonds and π-π stacking further stabilize the structure.
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| 关 键 词： | benzimidazole derivatives crystal structure ESI-MS fluorescence ESIPT |
Synthesis and Crystal Structure of a Luminescent Compound 5-(1H-benzoimidazol-2-yl)- 3H-[ 1,2,3 ] triazole-4-carboxylic Acid |
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| SUN Chen-Guang,ZENG Ming-Hua,XU Kang-Zhen,SONG Ji-Rong.Synthesis and Crystal Structure of a Luminescent Compound 5-(1H-benzoimidazol-2-yl)- 3H-[ 1,2,3 ] triazole-4-carboxylic Acid[J].Chinese Journal of Structural Chemistry,2012,31(11):1662-1668. |
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| Authors: | SUN Chen-Guang a ZENG Ming-Hua b XU Kang-Zhen a SONG Ji-Rong |
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| Institution: | 1. School of Chemical Engineering, Northwest University, Xi ＇an 710069, China
2. College of Chemistry ＆ Materials Science, Northwest University, Xi ＇an 710069, China |
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| Abstract: | The title compound, 5-(1H-benzoimidazol-2-yl)-3H-1,2,3]triazole-4-carboxylic acid (C10H7N5O2·C3H7NO, Mr=302.30), has been synthesized and characterized by FT-IR and ESI-MS, 1 H-NMR spectroscopy and X-ray single-crystal diffraction. Crystal structure of the title compound was grown from DMF by slow diffusion at room temperature. Crystal data: orthorhombic structure, space group Pna21 with a=6.9635(3), b=19.4398(7), c=30.6165(12), V = 4144.5(3)3, Z=12, Dc=1.454 g/cm 3, μ(MoKα)=0.108 mm-1, and F(000)=1896. The structure was refined to R=0.0450 and wR=0.0975 for 3578 observed reflections with I>2σ(I). The intermolecular hydrogen bonds and π-π stacking further stabilize the structure. |
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| Keywords: | benzimidazole derivatives crystal structure ESI-MS fluorescence ESIPT |
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