Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C6H12N2O4
InChI=1/C4H4O4.C2H10N2/c5-3(6)1-2-4(7)8;3-1-2-4/h1-2,5,7H;1-2H2,3-4H3/q-2;/p-2/b2-1+;
| Identification Number: | 10.5258/ecrystals/507 |
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| Date Created: | 10 July 2008 |
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| Deposited On: | 14 Jul 2008 17:05 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C6 H12 N2 O4 |
| Crystal morphology | Block |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 5.0677(3) |
| Cell length b | 5.5917(4) |
| Cell length c | 7.2473(4) |
| Cell angle alpha | 91.984(3) |
| Cell angle beta | 103.960(4) |
| Cell angle gamma | 99.504(3) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0361 |
| R Factor (All) | 0.0403 |
| Weighted R Factor (Obs) | 0.0906 |
| Weighted R Factor (All) | 0.0943 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/507)
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