Sample Originator: Michael B. Hursthouse and Simon J. Coles.
C14H14BrF3O2
InChI=1/C14H14BrF3O2/c15-12-5-3-10(4-6-12)8-13(19,14(16,17)18)11-2-1-7-20-9-11/h3-6,9,19H,1-2,7-8H2/t13-/m0/s1
| Identification Number: | 10.5258/ecrystals/98 |
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| Date Created: | 12 April 2000 |
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| Deposited On: | 21 Jan 2008 15:29 |
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| Deposited By: | A.N. Admin |
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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 formula | C14 H14 Br F3 O2 |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 7.9539(16) |
| Cell length b | 9.5523(19) |
| Cell length c | 10.695(2) |
| Cell angle alpha | 97.61(3) |
| Cell angle beta | 110.44(3) |
| Cell angle gamma | 104.17(3) |
| Data collection temperature | 298(2) |
Refinement results
| Solution figure of merit | 0.0335 |
| 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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