{"title":"双-(1-苄基- 1h -1,2,4-三唑)高氯酸单溶剂的晶体结构。","authors":"Yong-Qi Qin, Jin-Hui Xue, Yuan-Biao Qiao, Zi-Feng Zhang","doi":"10.1107/S1600536814024829","DOIUrl":null,"url":null,"abstract":"<p><p>The title compound, 2C9H9N3·HClO4, was prepared by reaction of 1-benzyl-1H-1,2,4-triazole and HClO4 in ethanol at room temperature. The asymmetric unit consists of two mol-ecules of 1-benzyl-1H-1,2,4-triazole and one of HClO4 mol-ecule. The benzene and triazole rings make dihedral angles of 85.45 (8) and 84.76 (8)° in the two mol-ecules. The H-atom position of the perchloric acid mol-ecule is split over two O atoms (real peaks on difference map), with site-occupation factors of 0.5. These H atoms form two classical hydrogen bonds [2.546 (5) and 2.620 (4) Å] with the same N atoms in both mol-ecules. Five inter-molecular non-classical C-H⋯O inter-actions, with C⋯O distances in the range 3.147 (5)-3.483 (5) Å, are found in the crystal structure. </p>","PeriodicalId":7117,"journal":{"name":"Acta crystallographica. Section E, Structure reports online","volume":"70 Pt 12","pages":"o1290-1"},"PeriodicalIF":0.9000,"publicationDate":"2014-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S1600536814024829","citationCount":"0","resultStr":"{\"title\":\"Crystal structure of bis-(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate.\",\"authors\":\"Yong-Qi Qin, Jin-Hui Xue, Yuan-Biao Qiao, Zi-Feng Zhang\",\"doi\":\"10.1107/S1600536814024829\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>The title compound, 2C9H9N3·HClO4, was prepared by reaction of 1-benzyl-1H-1,2,4-triazole and HClO4 in ethanol at room temperature. The asymmetric unit consists of two mol-ecules of 1-benzyl-1H-1,2,4-triazole and one of HClO4 mol-ecule. The benzene and triazole rings make dihedral angles of 85.45 (8) and 84.76 (8)° in the two mol-ecules. The H-atom position of the perchloric acid mol-ecule is split over two O atoms (real peaks on difference map), with site-occupation factors of 0.5. These H atoms form two classical hydrogen bonds [2.546 (5) and 2.620 (4) Å] with the same N atoms in both mol-ecules. Five inter-molecular non-classical C-H⋯O inter-actions, with C⋯O distances in the range 3.147 (5)-3.483 (5) Å, are found in the crystal structure. </p>\",\"PeriodicalId\":7117,\"journal\":{\"name\":\"Acta crystallographica. Section E, Structure reports online\",\"volume\":\"70 Pt 12\",\"pages\":\"o1290-1\"},\"PeriodicalIF\":0.9000,\"publicationDate\":\"2014-11-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1107/S1600536814024829\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta crystallographica. Section E, Structure reports online\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1107/S1600536814024829\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2014/12/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta crystallographica. Section E, Structure reports online","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1107/S1600536814024829","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2014/12/1 0:00:00","PubModel":"eCollection","JCR":"","JCRName":"","Score":null,"Total":0}
Crystal structure of bis-(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate.
The title compound, 2C9H9N3·HClO4, was prepared by reaction of 1-benzyl-1H-1,2,4-triazole and HClO4 in ethanol at room temperature. The asymmetric unit consists of two mol-ecules of 1-benzyl-1H-1,2,4-triazole and one of HClO4 mol-ecule. The benzene and triazole rings make dihedral angles of 85.45 (8) and 84.76 (8)° in the two mol-ecules. The H-atom position of the perchloric acid mol-ecule is split over two O atoms (real peaks on difference map), with site-occupation factors of 0.5. These H atoms form two classical hydrogen bonds [2.546 (5) and 2.620 (4) Å] with the same N atoms in both mol-ecules. Five inter-molecular non-classical C-H⋯O inter-actions, with C⋯O distances in the range 3.147 (5)-3.483 (5) Å, are found in the crystal structure.
期刊介绍：
Acta Crystallographica Section E: Structure Reports Online is the IUCr highly popular open-access structural journal. It provides a simple and easily accessible publication mechanism for the growing number of inorganic, metal-organic and organic crystal structure determinations. The electronic submission, validation, refereeing and publication facilities of the journal ensure very rapid and high-quality publication, whilst key indicators and validation reports provide measures of structural reliability. In 2009, the journal published over 4000 structures. The average publication time is less than one month.
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