Sample Originator: Terry L. Threlfalla.
Data Collection: Susanne L. Coles (née Huth)a
Structure Determination: Susanne L. Coles (née Huth)a and Michael B. Hursthousea.
University of Southamptona
C9H8F3NO
InChI=1/C9H8F3NO/c1-6(14)13-8-5-3-2-4-7(8)9(10,11)12/h2-5H,1H3,(H,13,14)
| Identification Number: | 10.5258/ecrystals/1366 |
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| Date Created: | 15 December 2008 |
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| Deposited On: | 30 Mar 2011 17:12 |
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| Deposited By: | Mrs L. Susanne Coles (née) Huth |
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Data collection parameters
| Chemical formula | C9 H8 F3 N O |
| Crystal morphology | Cut Lath |
| Crystal system | Monoclinic |
| Space group symbol | P21/n |
| Cell length a | 4.7821(4) |
| Cell length b | 13.4170(16) |
| Cell length c | 13.9793(15) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 92.527(7) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0290 |
| R Factor (Obs) | 0.0663 |
| R Factor (All) | 0.1021 |
| Weighted R Factor (Obs) | 0.1260 |
| Weighted R Factor (All) | 0.1394 |
Citation: Coles (née Huth), Susanne L. and Threlfall, Terry L. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1366)
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