Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C6H6NO3S . Na
InChI=1/C6H7NO3S.Na.H/c7-5-3-1-2-4-6(5)11(8,9)10;;/h1-4H,7H2,(H,8,9,10);;
| Identification Number: | 10.5258/ecrystals/592 |
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| Date Created: | 15 August 2008 |
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| Deposited On: | 14 Apr 2009 20:09 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C6 H6 N Na O3 S |
| Crystal morphology | Plate |
| Crystal system | monoclinic |
| Space group symbol | P21/c |
| Cell length a | 14.0939(6) |
| Cell length b | 4.9227(2) |
| Cell length c | 11.3731(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 97.321(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0520 |
| R Factor (All) | 0.0716 |
| Weighted R Factor (Obs) | 0.1058 |
| Weighted R Factor (All) | 0.1150 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/592)
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