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)9-7-3-2-4-8(5-7)10(12)13/h2-5,9H,1H3/q-3
| Identification Number: | 10.5258/ecrystals/1371 |
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| Date Created: | 21 June 2008 |
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| Deposited On: | 30 Mar 2011 17:57 |
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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 | Cut Prism |
| Crystal system | Monoclinic |
| Space group symbol | P21 |
| Cell length a | 9.7285(5) |
| Cell length b | 13.3392(7) |
| Cell length c | 12.9849(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 103.791(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0533 |
| R Factor (Obs) | 0.0499 |
| R Factor (All) | 0.0647 |
| Weighted R Factor (Obs) | 0.1194 |
| Weighted R Factor (All) | 0.1273 |
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/1371)
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