Sample Originator: Lee Martina.
Data Collection: Peter N. Hortonb
Structure Determination: Peter N. Hortonb and Michael B. Hursthouseb.
Nottingham Trent Universitya
University of Southamptonb
C40H44Br1.32Cl0.68O6S32
InChI=1/C10H8S8.BrH.ClH.2H2O.H2/c1-2-12-6-5(11-1)15-9(16-6)10-17-7-8(18-10)14-4-3-13-7;;;;;/h1-4H2;2*1H;2*1H2;1H
| Identification Number: | 10.5258/ecrystals/1233 |
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| Controlled Keywords: | charge-transfer complexes, BEDT-TTF |
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| Date Created: | 05 August 2009 |
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| Deposited On: | 22 Jan 2010 14:50 |
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| Deposited By: | Dr Peter N Horton |
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Depositor Comments
User Ref code:- ADOLINA3
Data collection parameters
| Chemical formula | C40 H44 Br1.32 Cl0.68 O6 S32 |
| Crystal morphology | Block |
| Crystal system | Orthorhombic |
| Space group symbol | Pcca |
| Cell length a | 32.736(2) |
| Cell length b | 6.6793(5) |
| Cell length c | 14.7618(11) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0436 |
| R Factor (Obs) | 0.0474 |
| R Factor (All) | 0.0698 |
| Weighted R Factor (Obs) | 0.1041 |
| Weighted R Factor (All) | 0.1125 |
Citation: Martin, Lee and Horton, Peter N. and Hursthouse, Michael B. (2009) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1233)
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