Sample Originator: Peter J. Skabaraa.
Data Collection: Simon J. Colesb and Michael B. Hursthouseb
Structure Determination: Simon J. Colesb.
University of Strathclydea
University of Southamptonb
C14H9BrNO2S
InChI=1/C14H11BrNO2S/c15-14-10-9-13(19-14)4-2-1-3-11-5-7-12(8-6-11)16(17)18/h1-10H,(H,17,18)/b3-1+,4-2
| Controlled Keywords: | polymer chemistry, charge transfer |
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| Date Created: | 05 August 2005 |
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| Deposited On: | 17 Feb 2010 13:44 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C14 H9 Br N O2 S |
| Crystal morphology | Rod |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 5.9961(2) |
| Cell length b | 10.4374(5) |
| Cell length c | 11.9315(6) |
| Cell angle alpha | 109.210(2) |
| Cell angle beta | 91.493(3) |
| Cell angle gamma | 106.256(2) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0401 |
| R Factor (Obs) | 0.0395 |
| R Factor (All) | 0.0747 |
| Weighted R Factor (Obs) | 0.0866 |
| Weighted R Factor (All) | 0.1021 |
Citation: Skabara, Peter J. and Coles, Simon J. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1163/)
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