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
C16H16N6O3
InChI=1/C15H12N6O2.CH4O/c1-22-11-6-4-10(5-7-11)14-16-12(13-17-19-20-18-13)15(23-14)21-8-2-3-9-21;1-2/h2-9H,1H3,(H,17,18,19,20);2H,1H3
| Identification Number: | 10.5258/ecrystals/712 |
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| Date Created: | 12 May 2009 |
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| Deposited On: | 15 Nov 2009 18:31 |
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| Deposited By: | Dr Samantha K Callear |
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Depositor Comments
user local code HP177
Data collection parameters
| Chemical formula | C16 H16 N6 O3 |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | P21/n |
| Cell length a | 11.5481(4) |
| Cell length b | 8.4612(4) |
| Cell length c | 16.5109(8) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 98.323(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0607 |
| R Factor (All) | 0.1033 |
| Weighted R Factor (Obs) | 0.1434 |
| Weighted R Factor (All) | 0.1698 |
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/712)
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