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
C15H11N3O2
InChI=1/C15H11N3O2/c1-19-12-6-4-11(5-7-12)14-17-13(10-16)15(20-14)18-8-2-3-9-18/h2-9H,1H3
| Identification Number: | 10.5258/ecrystals/707 |
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| Date Created: | 28 April 2009 |
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| Deposited On: | 15 Nov 2009 18:42 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C15 H11 N3 O2 |
| Crystal morphology | Needle |
| Crystal system | monoclinic |
| Space group symbol | P21/n |
| Cell length a | 4.95560(10) |
| Cell length b | 15.8959(4) |
| Cell length c | 15.8659(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 92.257(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0617 |
| R Factor (All) | 0.0895 |
| Weighted R Factor (Obs) | 0.1159 |
| Weighted R Factor (All) | 0.1322 |
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/707)
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