Sample Originator: Neil Bricklebanka.
Data Collection: Simon J. Colesb and Michael B. Hursthouseb
Structure Determination: Simon J. Colesb.
Sheffield Hallam Universitya
University of Southamptonb
C19H21I4N4S3
InChI=1/C12H12N2S2.C7H10N2S.I2.2HI/c1-3-11(15-7-1)9-13-5-6-14-10-12-4-2-8-16-12;1-2-6(10-5-1)7-8-3-4-9-7;1-2;;/h1-4,7-10H,5-6H2;1-2,5,7-9H,3-4H2;;2*1H/b13-9+,14-10+;;;;
| Identification Number: | 10.5258/ecrystals/901 |
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| Controlled Keywords: | organosulfur compounds, organophosphorus structures |
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| Date Created: | 23 May 2003 |
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| Deposited On: | 08 Nov 2013 16:29 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C19 H21 I4 N4 S3 |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 9.14320(10) |
| Cell length b | 9.9264(2) |
| Cell length c | 16.5802(3) |
| Cell angle alpha | 100.0980(10) |
| Cell angle beta | 95.7330(10) |
| Cell angle gamma | 110.7060(10) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0367 |
| R Factor (All) | 0.0422 |
| Weighted R Factor (Obs) | 0.0925 |
| Weighted R Factor (All) | 0.0970 |
Citation: Bricklebank, Neil and Coles, Simon J. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/901)
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