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) . (H2O)
InChI=1/C7H8N4O2.H2O/c1-11-6(8)5-3(10-11)2-4(12)9-7(5)13;/h2,8H2,1H3,(H,9,12,13);1H2
| Identification Number: | 10.5258/ecrystals/353 |
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| Controlled Keywords: | heterocycles, hydrates, organic compounds |
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| Date Created: | 25 October 2007 |
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| Deposited On: | 19 May 2008 11:18 |
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| Deposited By: | Dr Peter N Horton |
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Data collection parameters
| Chemical formula | C7 H10 N4 O3 |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 8.5795(3) |
| Cell length b | 8.5965(2) |
| Cell length c | 11.4708(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 98.957(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0497 |
| R Factor (Obs) | 0.0349 |
| R Factor (All) | 0.0423 |
| Weighted R Factor (Obs) | 0.0879 |
| Weighted R Factor (All) | 0.0937 |
Citation: McDonald, E and Horton, Peter N. and Hursthouse, Michael B. (2007) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/353)
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