A redetermination at low temperature of the structure of triethylammonium bromide

Natasha H Munro,Lyall R Hanton

doi:10.1107/s1600536808034843

Natasha H Munro, Lyall R Hanton

Open Access

https://doi.org/10.1107/s1600536808034843

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Abstract

The structure of the title compound, C6H16N+·Br−, was determined at low temperature and the cell dimensions were comparable to those reported for room-temperature studies [James, Cameron, Knop, Newman & Falp, (1985). Can. J. Chem. 63, 1750–1758]. Initial analysis of the data led to the assignment of P31 c as the space group rather than P63 mc as reported for the room-temperature structure. Careful examination of the appropriate |F o| values in the low-temperature data showed that the equalities |F( kl)| = |F(h l)| and |F(hkl)| = |F(hk )| did not hold at low temperature, confirming P31c as the appropriate choice of space group. As a consequence of this choice, the N atom sat on a threefold axis and the ethyl arms were not disordered as observed at room temperature. The crystal studied was an inversion twin with a 0.68 (3):0.32 (3) domain ratio.

Highlights

A redetermination at low temperature of the structure of triethylammonium bromide Natasha H
The structure of the title compound, C6H16N+Br, was determined at low temperature and the cell dimensions were comparable to those reported for room-temperature studies
Initial analysis of the data led to the assignment of P31c as the space group rather than P63mc as reported for the room-temperature structure

Summary

Data collection

Key indicators: single-crystal X-ray study; T = 90 K; mean (C–C) = 0.006 Å; R factor =. 0.020; wR factor = 0.058; data-to-parameter ratio = 24.1. The structure of the title compound, C6H16N+Br , was determined at low temperature and the cell dimensions were comparable to those reported for room-temperature studies [James, Cameron, Knop, Newman & Falp, (1985). Initial analysis of the data led to the assignment of P31c as the space group rather than P63mc as reported for the room-temperature structure. Careful examination of the appropriate |Fo| values in the low-temperature data showed that the equalities |F(hkl)| = |F(hkl)| and |F(hkl)|. = |F(hkl)| did not hold at low temperature, confirming P31c as the appropriate choice of space group. As a consequence of this choice, the N atom sat on a threefold axis and the ethyl arms were not disordered as observed at room temperature

The crystal studied was an inversion twin with a

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