Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C8H14N4O6
InChI=1/C3H6N2O.C2H2O4/c6-3-4-1-2-5-3;3-1(4)2(5)6/h4-5H,1-2H2;3,5H/q-1;-2
| Identification Number: | 10.5258/ecrystals/495 |
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| Date Created: | 10 July 2008 |
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| Deposited On: | 14 Jul 2008 17:57 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C8 H14 N4 O6 |
| Crystal morphology | Fragment |
| Crystal system | monoclinic |
| Space group symbol | P21/c |
| Cell length a | 8.322(4) |
| Cell length b | 11.203(5) |
| Cell length c | 11.915(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 97.79(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.1421 |
| R Factor (All) | 0.2012 |
| Weighted R Factor (Obs) | 0.2116 |
| Weighted R Factor (All) | 0.2343 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/495)
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