Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C12H22N6O7
InChI=1/3C3H6N2O.2C3H4O4/c3*6-3-4-1-2-5-3;2*4-2(5)1-3(6)7/h3*4-5H,1-2H2;2*4,6H,1H2/q3*-1;2*-2
| Identification Number: | 10.5258/ecrystals/469 |
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| Date Created: | 09 June 2008 |
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| Deposited On: | 14 Jul 2008 22:05 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C12 H22 N6 O7 |
| Crystal morphology | Block |
| Crystal system | Monoclinic |
| Space group symbol | C2/c |
| Cell length a | 16.6403(10) |
| Cell length b | 14.4382(5) |
| Cell length c | 7.6872(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 117.299(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.1115 |
| R Factor (All) | 0.1392 |
| Weighted R Factor (Obs) | 0.2629 |
| Weighted R Factor (All) | 0.2739 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/469)
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