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
C9H9NO3
InChI=1/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
| Identification Number: | 10.5258/ecrystals/1390 |
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| Date Created: | 21 June 2008 |
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| Deposited On: | 30 Mar 2011 22:02 |
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| Deposited By: | Mrs L. Susanne Coles (née) Huth |
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Data collection parameters
| Chemical formula | C9 H9 N O3 |
| Crystal morphology | Plate |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 5.0214(3) |
| Cell length b | 6.8411(5) |
| Cell length c | 12.2219(10) |
| Cell angle alpha | 89.465(4) |
| Cell angle beta | 80.477(4) |
| Cell angle gamma | 79.234(4) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0332 |
| R Factor (Obs) | 0.0640 |
| R Factor (All) | 0.0995 |
| Weighted R Factor (Obs) | 0.1275 |
| Weighted R Factor (All) | 0.1473 |
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/1390)
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