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)13-8-4-2-7(3-5-8)9(10,11)12/h2-5,13H,1H3/q-1
| Identification Number: | 10.5258/ecrystals/1384 |
|---|
| Date Created: | 23 June 2008 |
|---|
| Deposited On: | 30 Mar 2011 22:10 |
|---|
| Deposited By: | Mrs L. Susanne Coles (née) Huth |
|---|
Data collection parameters
| Chemical formula | C9 H8 F3 N O |
| Crystal morphology | Needle |
| Crystal system | Orthorhombic |
| Space group symbol | Pbca |
| Cell length a | 9.6630(3) |
| Cell length b | 9.2888(2) |
| Cell length c | 19.8221(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0746 |
| R Factor (Obs) | 0.0551 |
| R Factor (All) | 0.0728 |
| Weighted R Factor (Obs) | 0.1389 |
| Weighted R Factor (All) | 0.1479 |
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/1384)
Export as: oreChem EndNote BibTeX ASCII Citation
Repository Staff Only: item control page
