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
C8H5N3OS
InChI=1/C8H5N3OS/c9-4-5-7(10)12-8(11-5)6-2-1-3-13-6/h1-3H,10H2
| Identification Number: | 10.5258/ecrystals/709 |
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| Date Created: | 12 May 2009 |
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| Deposited On: | 15 Nov 2009 18:35 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C8 H5 N3 O S |
| Crystal morphology | Plate |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 6.1693(5) |
| Cell length b | 7.0845(6) |
| Cell length c | 10.3537(8) |
| Cell angle alpha | 87.871(5) |
| Cell angle beta | 74.394(5) |
| Cell angle gamma | 69.471(5) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0642 |
| R Factor (All) | 0.0970 |
| Weighted R Factor (Obs) | 0.1118 |
| Weighted R Factor (All) | 0.1271 |
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/709)
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