Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C6H7NO3S
InChI=1/C6H8NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H3,(H,8,9,10)
| Identification Number: | 10.5258/ecrystals/552 |
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| Date Created: | 04 August 2008 |
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| Deposited On: | 14 Apr 2009 20:54 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C6 H7 N O3 S |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | P21/c |
| Cell length a | 5.7944(2) |
| Cell length b | 7.4316(5) |
| Cell length c | 15.9213(10) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 96.289(4) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0434 |
| R Factor (All) | 0.0589 |
| Weighted R Factor (Obs) | 0.0951 |
| Weighted R Factor (All) | 0.1022 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/552)
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