Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C12H18N2O6
InChI=1/C4H7NO.C4H4O4/c6-4-2-1-3-5-4;5-3(6)1-2-4(7)8/h5H,1-3H2;1-2,5,7H/q-1;-2/b;2-1+
| Identification Number: | 10.5258/ecrystals/497 |
|---|
| Date Created: | 10 July 2008 |
|---|
| Deposited On: | 22 Jul 2008 16:12 |
|---|
| Deposited By: | Dr Samantha K Callear |
|---|
Data collection parameters
| Chemical formula | C12 H18 N2 O6 |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | P21/n |
| Cell length a | 11.6287(3) |
| Cell length b | 5.1904(2) |
| Cell length c | 11.9417(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 108.971(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0531 |
| R Factor (All) | 0.0717 |
| Weighted R Factor (Obs) | 0.1011 |
| Weighted R Factor (All) | 0.1107 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/497)
Export as: oreChem EndNote BibTeX ASCII Citation
Repository Staff Only: item control page
