2009src0840 - C40H44Br1.32Cl0.68O6S32
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 CommentsUser 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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