Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C10H12N2O3S
InChI=1/C7H8O3S.C3H5N2/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-5-3-4-1/h2-5H,1H3,(H,8,9,10);1-5H
| Identification Number: | 10.5258/ecrystals/565 |
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| Date Created: | 07 August 2008 |
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| Deposited On: | 14 Apr 2009 20:42 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C10 H12 N2 O3 S |
| Crystal morphology | Shard |
| Crystal system | monoclinic |
| Space group symbol | P21/n |
| Cell length a | 7.9081(8) |
| Cell length b | 5.6870(6) |
| Cell length c | 24.117(2) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 98.322(7) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0889 |
| R Factor (All) | 0.1235 |
| Weighted R Factor (Obs) | 0.1577 |
| Weighted R Factor (All) | 0.1697 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/565)
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