Sample Originator: Donated Samplea.
Data Collection: Susanne L. Huthb and Michael B. Hursthouseb
Structure Determination: Susanne L. Huthb and James Withnellb.
Sample kindly provided by Maybridgea
University of Southamptonb
(C9H10N4) . (H2O)
InChI=1/C9H10N4.H2O/c10-9-4-2-1-3-8(9)5-13-7-11-6-12-13;/h1-4,6-7H,5,10H2;1H2
| Identification Number: | 10.5258/ecrystals/363 |
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| Date Created: | 25 April 2007 |
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| Deposited On: | 31 Jan 2008 13:11 |
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| Deposited By: | Mrs L. Susanne Coles (née) Huth |
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Depositor Comments
More information about this compound can be found at:
http://www.maybridge.com/
Data collection parameters
| Chemical formula | C9 H12 N4 O |
| Crystal morphology | Needle |
| Crystal system | Monoclinic |
| Space group symbol | P2(1) |
| Cell length a | 9.3955(5) |
| Cell length b | 4.8267(2) |
| Cell length c | 10.9702(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 104.999(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0330 |
| R Factor (Obs) | 0.0553 |
| R Factor (All) | 0.0755 |
| Weighted R Factor (Obs) | 0.0988 |
| Weighted R Factor (All) | 0.1107 |
Citation: Sample, Donated and Huth, Susanne L. and Hursthouse, Michael B. and Withnell, James (2007) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/363)
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