Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C9H12N2O4
InChI=1/C5H9N2.C4H4O4/c1-5-6-3-4-7(5)2;5-3(6)1-2-4(7)8/h3-4,6H,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
| Identification Number: | 10.5258/ecrystals/512 |
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| Date Created: | 14 July 2008 |
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| Deposited On: | 14 Jul 2008 17:03 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C9 H12 N2 O4 |
| Crystal morphology | Plate |
| Crystal system | monoclinic |
| Space group symbol | P21/n |
| Cell length a | 7.6480(7) |
| Cell length b | 11.6730(9) |
| Cell length c | 11.2040(11) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 93.547(4) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.1020 |
| R Factor (All) | 0.1724 |
| Weighted R Factor (Obs) | 0.1603 |
| Weighted R Factor (All) | 0.1889 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/512)
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