Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C12H20N2O4
InChI=1/C8H14O4.C4H7N2/c9-7(10)5-3-1-2-4-6-8(11)12;1-4-2-5-3-6-4/h1-6H2,(H,9,10)(H,11,12);2-3,5-6H,1H3
| Identification Number: | 10.5258/ecrystals/459 |
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| Date Created: | 04 June 2008 |
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| Deposited On: | 14 Jul 2008 22:13 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C12 H20 N2 O4 |
| Crystal morphology | Shard |
| Crystal system | Monoclinic |
| Space group symbol | P21/n |
| Cell length a | 8.8691(7) |
| Cell length b | 13.2988(17) |
| Cell length c | 12.1250(14) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 109.500(7) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.1082 |
| R Factor (All) | 0.2045 |
| Weighted R Factor (Obs) | 0.1252 |
| Weighted R Factor (All) | 0.1494 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/459)
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