Joel W. Reid, Trimaan Malik, Michael G. Pravica, Adam F. G. Leontowich, Aly Rahemtulla
{"title":"Crystal structure of perfluorononanoic acid, C9HF17O2","authors":"Joel W. Reid, Trimaan Malik, Michael G. Pravica, Adam F. G. Leontowich, Aly Rahemtulla","doi":"10.1017/s0885715624000356","DOIUrl":null,"url":null,"abstract":"The crystal structure of perfluorononanoic acid (PFNA) was solved via parallel tempering using synchrotron powder diffraction data obtained from the Brockhouse X-ray Diffraction and Scattering (BXDS) Wiggler Lower Energy (WLE) beamline at the Canadian Light Source. PFNA crystallizes in monoclinic space group <jats:italic>P2</jats:italic><jats:sub>1</jats:sub><jats:italic>/c</jats:italic> (#14) with lattice parameters <jats:italic>a</jats:italic> = 26.172(1) Å, <jats:italic>b</jats:italic> = 5.6345(2) Å, <jats:italic>c</jats:italic> = 10.9501(4) Å, and <jats:italic>β</jats:italic> = 98.752(2)°. The crystal structure is composed of dimers, with pairs of PFNA molecules connected by hydrogen bonds via the carboxylic acid functional groups. The Rietveld-refined structure was compared to a density functional theory-optimized structure, and the root-mean-square Cartesian difference was larger than normally observed for correct powder structures. The powder data likely exhibited evidence of disorder which was not successfully modeled.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"53 1","pages":""},"PeriodicalIF":0.3000,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Powder Diffraction","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1017/s0885715624000356","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, CHARACTERIZATION & TESTING","Score":null,"Total":0}
引用次数: 0
Abstract
The crystal structure of perfluorononanoic acid (PFNA) was solved via parallel tempering using synchrotron powder diffraction data obtained from the Brockhouse X-ray Diffraction and Scattering (BXDS) Wiggler Lower Energy (WLE) beamline at the Canadian Light Source. PFNA crystallizes in monoclinic space group P21/c (#14) with lattice parameters a = 26.172(1) Å, b = 5.6345(2) Å, c = 10.9501(4) Å, and β = 98.752(2)°. The crystal structure is composed of dimers, with pairs of PFNA molecules connected by hydrogen bonds via the carboxylic acid functional groups. The Rietveld-refined structure was compared to a density functional theory-optimized structure, and the root-mean-square Cartesian difference was larger than normally observed for correct powder structures. The powder data likely exhibited evidence of disorder which was not successfully modeled.
期刊介绍：
Powder Diffraction is a quarterly journal publishing articles, both experimental and theoretical, on the use of powder diffraction and related techniques for the characterization of crystalline materials. It is published by Cambridge University Press (CUP) for the International Centre for Diffraction Data (ICDD).
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