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

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 P21, Z = 2, with unit‐cell parameters a = 16.0608 (3), b =  5.38291 (9), c =  3.63834 (6) Å, β =  92.8692 (5)° and V =  314.153 Å3. The compound consists of layers of distorted NaO6 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. … celý popis

Podrobná bibliografie

Publikováno v

Journal of applied crystallography Ročník 32; číslo 4; s. 761 - 769

Hlavní autoři

Dinnebier, R. E., Von Dreele, R., Stephens, P. W., Jelonek, S., Sieler, J.

Typ dokumentu

Journal Article

Jazyk

English

Vydáno

5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01. 08. 1999
Blackwell

Témata

Condensed matter: structure, mechanical and thermal properties

Exact sciences and technology

Inorganic compounds

Miscellaneous

Physics

Structure of solids and liquids; crystallography

Structure of specific crystalline solids

Inorganic compounds

Molecular structure

Ab initio method

XRD

Experimental study

High-resolution methods

Phenomenological model

Powder pattern

Organic salt

Phenols

Benzenic compound

Carboxylates

Sodium compounds

Crystal structure

Bibliografie

ArticleID:JCRHN0100
istex:2395FDC194EF5D431FBC9B07A9DE8496D404404D
ark:/67375/WNG-C1MKTGV3-W

ISSN

1600-5767
0021-8898
1600-5767

DOI

10.1107/S0021889899005233