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/C5H8O4.C4H7N2/c6-4(7)2-1-3-5(8)9;1-4-5-2-3-6-4/h1-3H2,(H,6,7)(H,8,9);2-3,5-6H,1H3
| Identification Number: | 10.5258/ecrystals/472 |
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| Date Created: | 09 June 2008 |
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| Deposited On: | 14 Jul 2008 22:03 |
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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 | triclinic |
| Space group symbol | P-1 |
| Cell length a | 5.3800(3) |
| Cell length b | 8.1542(6) |
| Cell length c | 12.6592(10) |
| Cell angle alpha | 78.350(4) |
| Cell angle beta | 82.962(4) |
| Cell angle gamma | 84.496(4) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0941 |
| R Factor (All) | 0.1675 |
| Weighted R Factor (Obs) | 0.1477 |
| Weighted R Factor (All) | 0.1758 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/472)
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