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
C10H6FN3O
InChI=1/C10H6FN3O/c11-7-3-1-6(2-4-7)10-14-8(5-12)9(13)15-10/h1-4H,13H2
| Identification Number: | 10.5258/ecrystals/705 |
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| Date Created: | 27 April 2009 |
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| Deposited On: | 15 Nov 2009 18:43 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C10 H6 F N3 O |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | P21/n |
| Cell length a | 8.1049(2) |
| Cell length b | 6.1023(2) |
| Cell length c | 17.6777(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 92.219(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0396 |
| R Factor (All) | 0.0466 |
| Weighted R Factor (Obs) | 0.0969 |
| Weighted R Factor (All) | 0.1023 |
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/705)
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