Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C22H30N4O9S3
InChI=1/2C6H8NO3S.C6H7NO3S.C4H10N/c3*7-5-3-1-2-4-6(5)11(8,9)10;1-2-4-5-3-1/h2*1-4H,7H3,(H,8,9,10);1-4H,7H2,(H,8,9,10);1-5H2
| Identification Number: | 10.5258/ecrystals/561 |
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| Date Created: | 06 August 2008 |
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| Deposited On: | 14 Apr 2009 20:46 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C22 H30 N4 O9 S3 |
| Crystal morphology | Plate |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 10.0617(6) |
| Cell length b | 10.7224(6) |
| Cell length c | 12.7612(8) |
| Cell angle alpha | 90.665(3) |
| Cell angle beta | 105.835(3) |
| Cell angle gamma | 99.831(3) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0848 |
| R Factor (All) | 0.1441 |
| Weighted R Factor (Obs) | 0.1455 |
| Weighted R Factor (All) | 0.1711 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/561)
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