Sample Originator: P.J. Skabaraa.
Data Collection: Simon J. Colesb
Structure Determination: Simon J. Colesb and Michael B. Hursthouseb.
University of Strathclydea
University of Southamptonb
C14H8Br2O2S2
InChI=1/C14H9Br2O2S2/c15-13-3-1-11(19-13)5-9(7-17)10(8-18)6-12-2-4-14(16)20-12/h1-3,5-8H,4H2/b9-5-,10-6
| Identification Number: | 10.5258/ecrystals/342 |
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| Date Created: | 11 July 2007 |
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| Deposited On: | 21 Jan 2008 15:30 |
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| Deposited By: | Dr Simon J Coles |
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Data collection parameters
| Chemical formula | C14 H8 Br2 O2 S2 |
| Crystal morphology | Prism |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 13.2503(3) |
| Cell length b | 6.9083(2) |
| Cell length c | 16.9813(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 102.287(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0341 |
| R Factor (All) | 0.0495 |
| Weighted R Factor (Obs) | 0.0648 |
| Weighted R Factor (All) | 0.0697 |
Citation: Skabara, P.J. and Coles, Simon J. and Hursthouse, Michael B. (2007) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/342)
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