Sample Originator: Michael B. Hursthouse and Simon J. Coles.



Identification Number:10.5258/ecrystals/98
Date Created:12 April 2000
Deposited On:21 Jan 2008 15:29
Deposited By:A.N. Admin

Depositor Comments

The molecular structure of the title compound, C14H14BrF3O2, adopts a bent conformation. Intramolecular O-HF and intermolecular O-HO interactions form a bifurcated hydrogen bond which produces a supramolecular assembly of head-to-tail dimers.

Data collection parameters

Chemical formulaC14 H14 Br F3 O2
Crystal morphology
Crystal systemTriclinic
Space group symbolP-1
Cell length a7.9539(16)
Cell length b9.5523(19)
Cell length c10.695(2)
Cell angle alpha97.61(3)
Cell angle beta110.44(3)
Cell angle gamma104.17(3)
Data collection temperature298(2)

Refinement results

Solution figure of merit0.0335
R Factor (Obs)0.0576
R Factor (All)0.1379
Weighted R Factor (Obs)0.1393
Weighted R Factor (All)0.1797

Citation: Hursthouse, Michael B. and Coles, Simon J. (2000) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/98)
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