Sample Originator: John Spencera and Hiren Patela.
Data Collection: Samantha K. Callearb and Michael B. Hursthouseb
Structure Determination: Samantha K. Callearb.
University of Greenwicha
University of Southamptonb
C10H21Cl3N6O
InChI=1/C10H19N6.3ClH.H2O/c11-10(12)15-8-1-2-9(14-7-8)16-5-3-13-4-6-16;;;;/h1-2,7,14-15H,3-6,11-13H2;3*1H;1H2
| Identification Number: | 10.5258/ecrystals/626 |
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| Date Created: | 13 January 2009 |
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| Deposited On: | 14 Apr 2009 19:38 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C10 H21 Cl3 N6 O |
| Crystal morphology | Block |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 8.9934(10) |
| Cell length b | 10.0238(11) |
| Cell length c | 10.5796(12) |
| Cell angle alpha | 97.045(3) |
| Cell angle beta | 107.440(3) |
| Cell angle gamma | 116.265(4) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0847 |
| R Factor (All) | 0.1248 |
| Weighted R Factor (Obs) | 0.1734 |
| Weighted R Factor (All) | 0.1981 |
Citation: Spencer, John and Patel, Hiren and Callear, Samantha K. and Hursthouse, Michael B. (2009) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/626)
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