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Persistent URL http://purl.org/net/epubs/work/46415232
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Record Id 46415232
Title Phenol hemihydrate: redetermination of the crystal structure by neutron powder diffraction, Hirshfeld surface analysis and characterization of the thermal expansion
Abstract Phenol hemihydrate, C5H5OH·0.5H2O, crystallizes in the space group Pbcn, Z = 8. The previously published crystal structure [CSD refcode PHOLHH; Meuthen & von Stackelberg (1960[Meuthen, B. & von Stackelberg, M. (1960). Z. Elektrochem, 64, 387-390.]). Z. Elektrochem. 64, 387–390] is shown to be incorrect. Pairs of phenol mol­ecules, related by an inversion centre, are bridged by one water mol­ecule via O—H⋯O hydrogen bonds; an extended R44(8) hydrogen-bonded motif links these inversion dimers into chains parallel to the c axis. Packing of the chains is achieved by weaker T-shaped C—H⋯π inter­actions between nearest neighbour phenol mol­ecules in the bc plane. Analysis of the thermal expansion and parameterization with a Debye model in terms of the linear elastic moduli shows that the c axis is ∼3 times stiffer than the two orthogonal directions.
Organisation ISIS , ISIS-HRPD , STFC
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Related Research Object(s): 10.5286/ISIS.E.RB1920009
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Language English (EN)
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Journal Article Acta Crystallogr E 76, no. 7 (2020): 1062-1069. doi:10.1107/S2056989020007719 2020