Sample Originator: Terence L. Threlfalla.
Data Collection: Michael B. Hursthousea
Structure Determination: Samantha K. Calleara.
University of Southamptona
C12H25NO13
InChI=1/C4H12N.2C4H6O6.H2O/c1-2-3-4-5;2*5-1(3(7)8)2(6)4(9)10;/h2-4H2,1,5H3;2*1-2,5-6H,(H,7,8)(H,9,10);1H2/t;2*1-,2-;/m.00./s1
| Identification Number: | 10.5258/ecrystals/581 |
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| Date Created: | 14 August 2008 |
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| Deposited On: | 14 Apr 2009 20:35 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C12 H25 N O13 |
| Crystal morphology | Lath |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 4.865(2) |
| Cell length b | 9.416(3) |
| Cell length c | 19.127(12) |
| Cell angle alpha | 98.13(3) |
| Cell angle beta | 95.13(7) |
| Cell angle gamma | 97.98(3) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0596 |
| R Factor (All) | 0.1343 |
| Weighted R Factor (Obs) | 0.1102 |
| Weighted R Factor (All) | 0.1354 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. and Threlfall, Terence L. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/581)
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