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
C13H14N4OS
InChI=1/C13H14N4OS/c18-12(11-3-1-10-19-11)16-6-8-17(9-7-16)13-14-4-2-5-15-13/h1-5,10H,6-9H2
| Identification Number: | 10.5258/ecrystals/637 |
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| Date Created: | 02 February 2009 |
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| Deposited On: | 09 Apr 2009 11:05 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C13 H14 N4 O S |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | P21 |
| Cell length a | 6.2194(2) |
| Cell length b | 7.6717(2) |
| Cell length c | 13.7114(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 101.551(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0375 |
| R Factor (All) | 0.0419 |
| Weighted R Factor (Obs) | 0.0804 |
| Weighted R Factor (All) | 0.0833 |
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/637)
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