Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C8H12N2O4
InChI=1/C4H7N2.2C4H6O4/c1-4-2-5-3-6-4;2*5-3(6)1-2-4(7)8/h2-3,5-6H,1H3;2*5,7H,1-2H2/q;2*-2/p-2
| Identification Number: | 10.5258/ecrystals/473 |
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| Date Created: | 09 June 2008 |
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| Deposited On: | 22 Jul 2008 16:14 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C8 H12 N2 O4 |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | P21/c |
| Cell length a | 3.9015(2) |
| Cell length b | 17.3293(10) |
| Cell length c | 13.8628(7) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 96.299(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0490 |
| R Factor (All) | 0.0744 |
| Weighted R Factor (Obs) | 0.1057 |
| Weighted R Factor (All) | 0.1169 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/473)
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