Sample Originator: John Spencera and Hiren Patela.
Data Collection: Samantha K. Callearb
Structure Determination: Samantha K. Callearb.
University of Greenwicha
University of Southamptonb
C16H23N4O
InChI=1/C12H18N4O.C7H16.3CH4.3H2/c1-2-12(17)16-7-5-15(6-8-16)11-4-3-10(13)9-14-11;1-3-5-7-6-4-2;;;;;;/h3-4,9H,2,5-8,13H2,1H3;3-7H2,1-2H3;3*1H4;3*1H
| Identification Number: | 10.5258/ecrystals/646 |
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| Date Created: | 23 February 2009 |
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| Deposited On: | 24 Feb 2010 16:07 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C16 H23 N4 O |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | P21/n |
| Cell length a | 10.5278(5) |
| Cell length b | 5.3937(2) |
| Cell length c | 27.1476(14) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 94.292(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0782 |
| R Factor (All) | 0.1102 |
| Weighted R Factor (Obs) | 0.1535 |
| Weighted R Factor (All) | 0.1734 |
Citation: Spencer, John and Patel, Hiren and Callear, Samantha K. (2009) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/646)
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