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
C8H8N2O3
InChI=1/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5,9H,1H3/q-3
| Identification Number: | 10.5258/ecrystals/1383 |
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| Date Created: | 15 July 2009 |
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| Deposited On: | 30 Mar 2011 20:56 |
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| Deposited By: | Mrs L. Susanne Coles (née) Huth |
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Data collection parameters
| Chemical formula | C8 H8 N2 O3 |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 3.821(5) |
| Cell length b | 9.726(14) |
| Cell length c | 22.67(3) |
| Cell angle alpha | 92.151(16) |
| Cell angle beta | 93.359(18) |
| Cell angle gamma | 100.409(16) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0895 |
| R Factor (Obs) | 0.1566 |
| R Factor (All) | 0.1847 |
| Weighted R Factor (Obs) | 0.3672 |
| Weighted R Factor (All) | 0.3795 |
Citation: Coles (née Huth), Susanne L. and Threlfall, Terry L. and Hursthouse, Michael B. (2009) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1383)
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