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Structure analysis and Rietveld refinement of a cocrystal of m-nitrobenzoic acid/8-hydroxyquinoline(1/1)(PDF)


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Structure analysis and Rietveld refinement of a cocrystal of m-nitrobenzoic acid/8-hydroxyquinoline(1/1)
JU WeicaiTAO YaqiuSHEN XiaodongPAN Zhigang
College of Materials Science and Engineering,Nanjing Tech University,Nanjing 210009,China
cocrystal powder X-ray diffraction Rietveld refinement proton transfer hydrogen bonding
An organic cocrystal of m-nitrobenzoic acid/8-hydroxyquinoline(1/1)was obtained through crystallization.Powder X-ray diffraction data and infrared spectroscopy data were collected and the indexing and crystallographic structural analyses of the cocrystal were carried out followed by Rietveld refinement.Proton transfer from m-nitrobenzoic acid to 8-hydroxyquinoline was revealed via fourier transform infrared spectroscopy.The asymmetric unit of the crystal structure had one deprotonated m-nitrobenzoic acid and one protonized 8-hydroxyquinoline.The phenol group and the aromatic N atom in 8-hydroxyquinoline were involved in hydrogen bonding with carboxylic group in m-nitrobenzoic acid,resulting in a dimmer of m-nitrobenzoic acid/8-hydroxyquinoline.The π…π stacking interactions between the dimmers along the b-axis were observed.The hydrogen bonding and π…π stacking interactions were analyzed and their role in crystal packing was investigated.


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Last Update: 2017-05-31