Sample Originator: Peter J. Skabarab.
Data Collection: Simon J. Colesa
Structure Determination: Simon J. Colesa and Michael B. Hursthousea.
University of Southamptona
University of Strathclydeb
C22H12S3
InChI=1/C22H12S3/c1-3-7-13-11(5-1)9-15-17(13)19-21(23-15)22-20(25-19)18-14-8-4-2-6-12(14)10-16(18)24-22/h1-8H,9-10H2
| Identification Number: | 10.5258/ecrystals/407 |
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| Date Created: | 08 May 2008 |
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| Deposited On: | 08 May 2008 23:15 |
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| Deposited By: | Dr Simon J Coles |
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Data collection parameters
| Chemical formula | C22 H12 S3 |
| Crystal morphology | Needle |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 15.8475(14) |
| Cell length b | 15.8514(14) |
| Cell length c | 6.9724(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 98.498(6) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0469 |
| R Factor (Obs) | 0.1079 |
| R Factor (All) | 0.1583 |
| Weighted R Factor (Obs) | 0.2576 |
| Weighted R Factor (All) | 0.2819 |
Citation: Coles, Simon J. and Hursthouse, Michael B. and Skabara, Peter J. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/407)
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