Sample Originator: Robert W. Lancastera.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University College Londona
University of Southamptonb
C5H4N4O3
InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
| Controlled Keywords: | organic compounds |
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| Date Created: | 13 January 2005 |
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| Deposited On: | 16 Feb 2010 16:23 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
The hydrogen atoms were placed in idealised positions but were then allowed to be freely refined.
Data collection parameters
| Chemical formula | C5 H4 N4 O3 |
| Crystal morphology | Slab |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 6.2302(19) |
| Cell length b | 7.2368(11) |
| Cell length c | 13.113(12) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.85(4) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0519 |
| R Factor (Obs) | 0.0675 |
| R Factor (All) | 0.0771 |
| Weighted R Factor (Obs) | 0.1731 |
| Weighted R Factor (All) | 0.1780 |
Citation: Lancaster, Robert W. and Horton, Peter N. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1136/)
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