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/C7H14O2.C4H7N2.CH2O.CH4.3H2O.H2/c1-2-3-4-5-6-7(8)9;1-4-5-2-3-6-4;1-2;;;;;/h2-6H2,1H3,(H,8,9);2-3,5-6H,1H3;1H2;1H4;3*1H2;1H
| Identification Number: | 10.5258/ecrystals/458 |
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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 | Fragment |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 7.3683(4) |
| Cell length b | 9.0497(3) |
| Cell length c | 10.7486(5) |
| Cell angle alpha | 76.546(3) |
| Cell angle beta | 80.396(2) |
| Cell angle gamma | 76.933(3) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0574 |
| R Factor (All) | 0.1074 |
| Weighted R Factor (Obs) | 0.1098 |
| Weighted R Factor (All) | 0.1281 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/458)
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