Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C8H12N2O6
InChI=1/C4H7N2.C4H6O6/c1-6-3-2-5-4-6;5-1(3(7)8)2(6)4(9)10/h2-5H,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1
| Identification Number: | 10.5258/ecrystals/498 |
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| Date Created: | 10 July 2008 |
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| Deposited On: | 14 Jul 2008 17:53 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C8 H12 N2 O6 |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | P21/n |
| Cell length a | 7.5192(3) |
| Cell length b | 7.0534(3) |
| Cell length c | 18.9307(8) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 100.552(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0572 |
| R Factor (All) | 0.0717 |
| Weighted R Factor (Obs) | 0.1066 |
| Weighted R Factor (All) | 0.1134 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/498)
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