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Structure of sodium para-hydroxybenzoate, NaO2C-C6H4OH by powder diffraction : application of a phenomenological model of anisotropic peak width

Title data

Dinnebier, Robert E. ; von Dreele, R. ; Stephens, Peter W. ; Jelonek, S. ; Sieler, J.:
Structure of sodium para-hydroxybenzoate, NaO2C-C6H4OH by powder diffraction : application of a phenomenological model of anisotropic peak width.
In: Journal of Applied Crystallography. Vol. 32 (1999) Issue 4 . - pp. 761-769.
ISSN 1600-5767
DOI: https://doi.org/10.1107/S0021889899005233

Abstract in another language

The ab initio structure solution of sodium para-hydroxybenzoate from high-resolution X-ray powder diffraction data is reported. The compound is of interest with respect to understanding the mechanism of Kolbe-Schmitt type reactions. It crystallizes in space group P2 1 , Z = 2, with unit-cell parameters a = 16.0608 (3), b = 5.38291 (9), c = 3.63834 (6) A Ê , = 92.8692 (5) and V = 314.153 A Ê 3 . The compound consists of layers of distorted NaO 6 prisms perpendicular to the a axis and phenol rings perpendicular to these layers pointing up and down. The molecular structure is held together by van der Waals forces between the phenyl groups of different layers and additional hydrogen-bridge bonding between the phenolate oxygen atoms. The sample showed powder peak widths which are not a smooth function of diffraction angle; a recently implemented phenomenological model was able to describe this effect sufficiently well to obtain excellent Rietveld fits to the data. The accuracy of modeling the data makes this one of the rare cases where the position of a hydrogen atom could be unambiguously determined by powder techniques.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography
Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 09 Jun 2016 09:03
Last Modified: 04 Jul 2016 14:15
URI: https://eref.uni-bayreuth.de/id/eprint/32564