{"title":"6-溴-1,2,4-三嗪-3,5(2H,4H)-二酮的晶体结构","authors":"L. Hwang, Li-Teh Liu, Yu-Chih Su, Gene-Hsiang Lee","doi":"10.2116/ANALSCIX.24.X201","DOIUrl":null,"url":null,"abstract":"The title compound, C3H2BrN3O2, bearing an H2O molecule, crystallizes in the monoclinic space group P21/c with a = 11.3794(7), b = 6.7248(6), c = 8.6383(10)A, β = 98.792(5)°, V = 653.27(10)A3 and Z = 4, resulting in a density, Dcalc, of 2.135 g/cm3. Each 1,2,4-triazine molecule is linked with seven adjacent molecules, including three H2O molecules. The molecules of the title compound are linked by a combination of extensive N-H…O, O-H…O intermolecular hydrogen bonds and N…Br interactions, leading to a continuous wave framework structure. The framework layers are further stabilized by intermolecular short contacts: N…O, C…O and Br…C.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"31 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Crystal Structure of 6-Bromo-1,2,4-triazin-3,5(2H,4H)-dione\",\"authors\":\"L. Hwang, Li-Teh Liu, Yu-Chih Su, Gene-Hsiang Lee\",\"doi\":\"10.2116/ANALSCIX.24.X201\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The title compound, C3H2BrN3O2, bearing an H2O molecule, crystallizes in the monoclinic space group P21/c with a = 11.3794(7), b = 6.7248(6), c = 8.6383(10)A, β = 98.792(5)°, V = 653.27(10)A3 and Z = 4, resulting in a density, Dcalc, of 2.135 g/cm3. Each 1,2,4-triazine molecule is linked with seven adjacent molecules, including three H2O molecules. The molecules of the title compound are linked by a combination of extensive N-H…O, O-H…O intermolecular hydrogen bonds and N…Br interactions, leading to a continuous wave framework structure. The framework layers are further stabilized by intermolecular short contacts: N…O, C…O and Br…C.\",\"PeriodicalId\":7796,\"journal\":{\"name\":\"Analytical Sciences: X-ray Structure Analysis Online\",\"volume\":\"31 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2008-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Analytical Sciences: X-ray Structure Analysis Online\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.2116/ANALSCIX.24.X201\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Analytical Sciences: X-ray Structure Analysis Online","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2116/ANALSCIX.24.X201","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1
摘要
该化合物C3H2BrN3O2携带一个H2O分子，在单斜空间群P21/c中结晶，a = 11.3794(7)， b = 6.7248(6)， c = 8.6383(10) a， β = 98.792(5)°，V = 653.27(10)A3, Z = 4，得到密度Dcalc为2.135 g/cm3。每个1,2,4-三嗪分子与7个相邻分子连在一起，包括3个H2O分子。标题化合物的分子通过广泛的N- h…O, O- h…O分子间氢键和N…Br相互作用的组合连接，导致连续波框架结构。通过分子间的短接触:N…O, C…O和Br…C进一步稳定了框架层。
Crystal Structure of 6-Bromo-1,2,4-triazin-3,5(2H,4H)-dione
The title compound, C3H2BrN3O2, bearing an H2O molecule, crystallizes in the monoclinic space group P21/c with a = 11.3794(7), b = 6.7248(6), c = 8.6383(10)A, β = 98.792(5)°, V = 653.27(10)A3 and Z = 4, resulting in a density, Dcalc, of 2.135 g/cm3. Each 1,2,4-triazine molecule is linked with seven adjacent molecules, including three H2O molecules. The molecules of the title compound are linked by a combination of extensive N-H…O, O-H…O intermolecular hydrogen bonds and N…Br interactions, leading to a continuous wave framework structure. The framework layers are further stabilized by intermolecular short contacts: N…O, C…O and Br…C.
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