Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C8H15NO4
InChI=1/2C4H12N.2C4H4O4/c2*1-2-3-4-5;2*5-3(6)1-2-4(7)8/h2*2-4H2,1,5H3;2*1-2,5,7H/q;;2*-2/p-2/b;;2*2-1+
| Identification Number: | 10.5258/ecrystals/562 |
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| Date Created: | 06 August 2008 |
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| Deposited On: | 14 Apr 2009 20:45 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C8 H15 N O4 |
| Crystal morphology | Block |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 9.2652(6) |
| Cell length b | 10.5292(10) |
| Cell length c | 10.5973(10) |
| Cell angle alpha | 105.47(5) |
| Cell angle beta | 99.121(5) |
| Cell angle gamma | 93.957(5) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0657 |
| R Factor (All) | 0.1410 |
| Weighted R Factor (Obs) | 0.1484 |
| Weighted R Factor (All) | 0.1821 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/562)
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