Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C13H32N2O6
InChI=1/C7H12O4.C6H18N2.H2O/c8-6(9)4-2-1-3-5-7(10)11;7-5-3-1-2-4-6-8;/h8,10H,1-5H2;1-6H2,7-8H3;1H2/q-2;;/p-2
| Identification Number: | 10.5258/ecrystals/559 |
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| Date Created: | 06 August 2008 |
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| Deposited On: | 14 Apr 2009 20:47 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C13 H32 N2 O6 |
| Crystal morphology | Plate |
| Crystal system | monoclinic |
| Space group symbol | C2/c |
| Cell length a | 24.5889(15) |
| Cell length b | 4.5855(3) |
| Cell length c | 18.7275(14) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 123.022(4) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.1036 |
| R Factor (All) | 0.1843 |
| Weighted R Factor (Obs) | 0.1606 |
| Weighted R Factor (All) | 0.1950 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/559)
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