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
C9H8F3NO2
InChI=1/C9H8F3NO2/c1-6(14)13-7-2-4-8(5-3-7)15-9(10,11)12/h2-5,13H,1H3/q-1
| Identification Number: | 10.5258/ecrystals/1400 |
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| Date Created: | 23 November 2010 |
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| Deposited On: | 30 Mar 2011 21:17 |
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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 O2 |
| Crystal morphology | Needle |
| Crystal system | Monoclinic |
| Space group symbol | Cc |
| Cell length a | 4.4884(5) |
| Cell length b | 22.168(3) |
| Cell length c | 9.5284(13) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.048(7) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0421 |
| R Factor (Obs) | 0.0517 |
| R Factor (All) | 0.0707 |
| Weighted R Factor (Obs) | 0.1082 |
| Weighted R Factor (All) | 0.1211 |
Citation: Coles (née Huth), Susanne L. and Threlfall, Terry L. and Hursthouse, Michael B. (2010) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1400)
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