Sample Originator: Peter J. Skabaraa.
Data Collection: Simon J. Colesb and Michael B. Hursthouseb
Structure Determination: Simon J. Colesb.
University of Strathclydea
University of Southamptonb
C22H22O4S3
InChI=1/C22H22O4S3/c1-23-13-5-7-15(17(11-13)25-3)19-21-22(28-10-9-27-21)20(29-19)16-8-6-14(24-2)12-18(16)26-4/h5-8,11-12H,9-10H2,1-4H3
| Controlled Keywords: | organic compounds |
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| Date Created: | 08 May 2002 |
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| Deposited On: | 16 Feb 2010 13:53 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C22 H22 O4 S3 |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 8.6143(2) |
| Cell length b | 8.8758(2) |
| Cell length c | 13.8928(4) |
| Cell angle alpha | 77.3640(10) |
| Cell angle beta | 85.6280(10) |
| Cell angle gamma | 79.319(2) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0411 |
| R Factor (All) | 0.0458 |
| Weighted R Factor (Obs) | 0.1106 |
| Weighted R Factor (All) | 0.1142 |
Citation: Skabara, Peter J. and Coles, Simon J. and Hursthouse, Michael B. (2002) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1157/)
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