Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C12H22N4O6
InChI=1/C6H10O4.C3H6N2O/c7-5(8)3-1-2-4-6(9)10;6-3-4-1-2-5-3/h7,9H,1-4H2;4-5H,1-2H2/q-2;-1
| Identification Number: | 10.5258/ecrystals/504 |
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| Date Created: | 10 July 2008 |
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| Deposited On: | 14 Jul 2008 17:08 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C12 H22 N4 O6 |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | P21/c |
| Cell length a | 7.7814(3) |
| Cell length b | 22.3584(11) |
| Cell length c | 9.1957(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 103.329(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0934 |
| R Factor (All) | 0.1552 |
| Weighted R Factor (Obs) | 0.1574 |
| Weighted R Factor (All) | 0.1880 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/504)
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