Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C12H20N2O6
InChI=1/2C4H7NO.C4H6O4/c2*6-4-2-1-3-5-4;5-3(6)1-2-4(7)8/h2*5H,1-3H2;5,7H,1-2H2/q2*-1;-2
| Identification Number: | 10.5258/ecrystals/466 |
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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 | C12 H20 N2 O6 |
| Crystal morphology | Block |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 5.749(3) |
| Cell length b | 6.541(3) |
| Cell length c | 9.903(5) |
| Cell angle alpha | 80.40(2) |
| Cell angle beta | 78.70(2) |
| Cell angle gamma | 71.71(3) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0722 |
| R Factor (All) | 0.1812 |
| Weighted R Factor (Obs) | 0.1665 |
| Weighted R Factor (All) | 0.2185 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/466)
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