Sample Originator: A. Dervisia.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Samantha K. Callearb.
Cardiff Universitya
University of Southamptonb
C12H14N4O2
InChI=1/C12H14N4O2/c1-3-15(7-13-1)9-5-17-12-10(6-18-11(9)12)16-4-2-14-8-16/h1-4,7-12H,5-6H2/t9-,10-,11+,12+/m0/s1
| Identification Number: | 10.5258/ecrystals/603 |
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| Date Created: | 25 September 2008 |
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| Deposited On: | 14 Apr 2009 20:02 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C12 H14 N4 O2 |
| Crystal morphology | Slab |
| Crystal system | monoclinic |
| Space group symbol | P21 |
| Cell length a | 10.9342(2) |
| Cell length b | 8.2762(3) |
| Cell length c | 12.6979(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 92.780(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0454 |
| R Factor (All) | 0.0560 |
| Weighted R Factor (Obs) | 0.1030 |
| Weighted R Factor (All) | 0.1083 |
Citation: Dervisi, A. and Horton, Peter N. and Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/603)
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