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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/46415232
Record Status
Checked
Record Id
46415232
Title
Phenol hemihydrate: redetermination of the crystal structure by neutron powder diffraction, Hirshfeld surface analysis and characterization of the thermal expansion
Contributors
AD Fortes (STFC Rutherford Appleton Lab.)
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
Keywords
Funding Information
Related Research Object(s):
10.5286/ISIS.E.RB1920009
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
Acta Crystallogr E
76, no. 7 (2020): 1062-1069.
doi:10.1107/S2056989020007719
2020
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