Sample Originator: Peter J. Skabaraa.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Strathclydea
University of Southamptonb
C21H20O4S3
InChI=1/C21H20O4S3/c1-22-12-5-7-14(16(9-12)24-3)18-20-21(27-11-26-20)19(28-18)15-8-6-13(23-2)10-17(15)25-4/h5-10H,11H2,1-4H3
| Controlled Keywords: | organic compounds |
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| Date Created: | 15 January 2003 |
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| Deposited On: | 16 Feb 2010 14:46 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C21 H20 O4 S3 |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 8.5912(2) |
| Cell length b | 7.70070(10) |
| Cell length c | 30.6182(6) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 91.7610(10) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0692 |
| R Factor (Obs) | 0.0423 |
| R Factor (All) | 0.0616 |
| Weighted R Factor (Obs) | 0.0973 |
| Weighted R Factor (All) | 0.1070 |
Citation: Skabara, Peter J. and Horton, Peter N. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1158/)
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