Sample Originator: Patrick J. Murphya.
Data Collection: Thomas Gelbrichb and Michael B. Hursthouseb
Structure Determination: Thomas Gelbrichb.
University of Wales, Bangora
University of Southamptonb
C12H4N2S2
InChI=1/C12H5N2S2/c13-5-7(6-14)10-8-1-3-15-11(8)12-9(10)2-4-16-12/h1-4,7H
| Date Created: | 27 January 1999 |
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| Deposited On: | 23 Dec 2014 12:45 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C12 H4 N2 S2 |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 3.8247(2) |
| Cell length b | 7.8279(4) |
| Cell length c | 17.0839(10) |
| Cell angle alpha | 99.951(3) |
| Cell angle beta | 95.698(3) |
| Cell angle gamma | 94.805(4) |
| Data collection temperature | 150(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0399 |
| R Factor (All) | 0.0609 |
| Weighted R Factor (Obs) | 0.0911 |
| Weighted R Factor (All) | 0.0979 |
Citation: Murphy, Patrick J. and Gelbrich, Thomas and Hursthouse, Michael B. (1999) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/806/)
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