Sample Originator: Patrick J. Murphya.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Wales, Bangora
University of Southamptonb
C12H18F3N3O3
InChI=1/C10H19N3O.C2HF3O2/c1-7(14)5-8-3-2-4-9-6-12-10(11)13(8)9;3-2(4,5)1(6)7/h8-10,12H,2-6,11H2,1H3;(H,6,7)/t8-,9-,10?;/m0./s1
| Identification Number: | 10.5258/ecrystals/1048 |
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| Controlled Keywords: | small organic salts, hydrogen bonding |
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| Date Created: | 05 October 2009 |
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| Deposited On: | 17 Nov 2009 16:09 |
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| Deposited By: | Dr Peter N Horton |
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Depositor Comments
Author ref code:DME-176-8-10
Data collection parameters
| Chemical formula | C12 H18 F3 N3 O3 |
| Crystal morphology | Cut Blade |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 7.9832(6) |
| Cell length b | 8.8773(7) |
| Cell length c | 12.1929(10) |
| Cell angle alpha | 95.866(3) |
| Cell angle beta | 107.215(4) |
| Cell angle gamma | 114.500(4) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0313 |
| R Factor (Obs) | 0.0792 |
| R Factor (All) | 0.1279 |
| Weighted R Factor (Obs) | 0.1219 |
| Weighted R Factor (All) | 0.1416 |
Citation: Murphy, Patrick J. and Horton, Peter N. and Hursthouse, Michael B. (2009) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1048)
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