90MZ09 - [C6H9S3][C12H4N4]1 . 5
Sample Originator: Martin R. Brycea. Data Collection: Muhammed A. Mazidb and Michael B. Hursthousec Structure Determination: Muhammed A. Mazidb and Steven J. Lamondc. University of Durhama
University of Wales, Cardiffb
University of Southamptonc
[C6H9S3][C12H4N4]1 . 5 InChI=1/C12H6N4.C6H4N2.C6H9S3/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16;1-2-3-6(4-7)5-8;1-4-5(2)9-6(7-3)8-4/h1-4,11-12H;2-3H,1H2;1-3H3 | Identification Number: | 10.5258/ecrystals/1046 |
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| Controlled Keywords: | TCNQ compounds |
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| Date Created: | 06 September 1990 |
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| Deposited On: | 24 Feb 2010 12:30 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters| Chemical formula | C48 H30 N12 S6 | | Crystal morphology | | | Crystal system | Triclinic | | Space group symbol | P-1 | | Cell length a | 8.6400(10) | | Cell length b | 9.940(3) | | Cell length c | 14.473(5) | | Cell angle alpha | 72.98(5) | | Cell angle beta | 80.27(2) | | Cell angle gamma | 73.73(3) | | Data collection temperature | 293(2) |
Refinement results| Solution figure of merit | | | R Factor (Obs) | 0.0593 | | R Factor (All) | 0.0593 | | Weighted R Factor (Obs) | 0.2185 | | Weighted R Factor (All) | 0.2185 |
Citation: Bryce, Martin R. and Mazid, Muhammed A. and Hursthouse, Michael B. and Lamond, Steven J. (1990) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1046)
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