Sample Originator: E McDonalda.
Data Collection: Peter N. Hortonb
Structure Determination: Peter N. Hortonb and Michael B. Hursthouseb.
Institute of Cancer Researcha
University of Southamptonb
C7H8N4O2
InChI=1/C7H8N4O2/c1-11-6(8)5-3(10-11)2-4(12)9-7(5)13/h2,8H2,1H3,(H,9,12,13)
| Identification Number: | 10.5258/ecrystals/290 |
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| Controlled Keywords: | organic compounds, heterocycles, hydrogen bonding |
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| Date Created: | 16 March 2007 |
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| Deposited On: | 19 May 2008 10:59 |
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| Deposited By: | Dr Peter N Horton |
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Data collection parameters
| Chemical formula | C7 H8 N4 O2 |
| Crystal morphology | Needle |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 7.8088(4) |
| Cell length b | 7.3343(2) |
| Cell length c | 13.4110(7) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 104.984(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0358 |
| R Factor (Obs) | 0.0608 |
| R Factor (All) | 0.0799 |
| Weighted R Factor (Obs) | 0.1167 |
| Weighted R Factor (All) | 0.1287 |
Citation: McDonald, E and Horton, Peter N. and Hursthouse, Michael B. (2007) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/290)
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