Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C9H14N2O4
InChI=1/2C5H8O4.2C4H7N2/c2*6-4(7)2-1-3-5(8)9;2*1-4-2-5-3-6-4/h2*1-3H2,(H,6,7)(H,8,9);2*2-3,5-6H,1H3
| Identification Number: | 10.5258/ecrystals/467 |
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| Date Created: | 09 June 2008 |
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| Deposited On: | 14 Jul 2008 22:07 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C9 H14 N2 O4 |
| Crystal morphology | Lath |
| Crystal system | Monoclinic |
| Space group symbol | P21 |
| Cell length a | 7.5360(4) |
| Cell length b | 14.2180(8) |
| Cell length c | 9.7160(6) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 96.571(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0559 |
| R Factor (All) | 0.0980 |
| Weighted R Factor (Obs) | 0.0977 |
| Weighted R Factor (All) | 0.1108 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/467)
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