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)9-7-4-2-3-5-8(7)10(12)13/h2-5H,1H3,(H,9,11)
| Identification Number: | 10.5258/ecrystals/1364 |
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| Date Created: | 22 October 2008 |
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| Deposited On: | 30 Mar 2011 17:10 |
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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 | Plate |
| Crystal system | Monoclinic |
| Space group symbol | P21/n |
| Cell length a | 10.5564(4) |
| Cell length b | 4.9758(2) |
| Cell length c | 15.4117(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 97.134(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0318 |
| R Factor (Obs) | 0.0416 |
| R Factor (All) | 0.0556 |
| Weighted R Factor (Obs) | 0.1016 |
| Weighted R Factor (All) | 0.1110 |
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/1364)
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