Sample Originator: Peter J. Skabarab, Irina Afoninab and Alexander Kanibolotskyb.
Data Collection: Simon J. Colesa
Structure Determination: Simon J. Colesa and Michael B. Hursthousea.
University of Southamptona
University of Strathclydeb
C46H58Br2S3
InChI=1/C46H58Br2S3/c1-5-9-13-17-25-45(26-18-14-10-6-2)35-29-31(47)21-23-33(35)37-39-41(50-43(37)45)42-40(49-39)38-34-24-22-32(48)30-36(34)46(44(38)51-42,27-19-15-11-7-3)28-20-16-12-8-4/h21-24,29-30H,5-20,25-28H2,1-4H3
| Identification Number: | 10.5258/ecrystals/716 |
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| Date Created: | 14 June 2009 |
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| Deposited On: | 14 Jun 2009 21:32 |
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| Deposited By: | Dr Simon J Coles |
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Data collection parameters
| Chemical formula | C46 H58 Br2 S3 |
| Crystal morphology | Blade |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 11.3163(3) |
| Cell length b | 11.8126(2) |
| Cell length c | 33.2617(7) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 99.3500(10) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0571 |
| R Factor (Obs) | 0.0520 |
| R Factor (All) | 0.0762 |
| Weighted R Factor (Obs) | 0.1138 |
| Weighted R Factor (All) | 0.1255 |
Citation: Coles, Simon J. and Hursthouse, Michael B. and Skabara, Peter J. and Afonina, Irina and Kanibolotsky, Alexander (2009) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/716)
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