Sample Originator: Chris D. Gabbutta.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Leedsa
University of Southamptonb
C21H18O2S2
InChI=1/C9H6O2.C8H16S2.C4H8.C2H6.2C2H2.2CHS.4CH4.5H2/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-5-7(3)8(4)10-9-6-2;1-3-4-2;5*1-2;;;;;;;;;/h1-6H;8H,3,5-6H2,1-2,4H3;3H,1,4H2,2H3;1-2H3;2*1-2H;2*1H;4*1H4;5*1H
| Controlled Keywords: | heterocycles |
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| Date Created: | 18 February 2005 |
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| Deposited On: | 24 Feb 2010 12:00 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
There was some disorder involving both the thiophene rings.
Data collection parameters
| Chemical formula | C21 H18 O2 S2 |
| Crystal morphology | Rod |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 11.554(2) |
| Cell length b | 9.2919(17) |
| Cell length c | 17.255(2) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 102.194(12) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0664 |
| R Factor (All) | 0.0908 |
| Weighted R Factor (Obs) | 0.1163 |
| Weighted R Factor (All) | 0.1232 |
Citation: Gabbutt, Chris D. and Horton, Peter N. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1054/)
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