Sample Originator: Michael B. Hursthousea and Terence L. Threlfalla.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C13H28N2O14
InChI=1/C5H14N2.C4H6O6.H2O/c1-7-4-2-6-3-5-7;5-1(3(7)8)2(6)4(9)10;/h7H,2-6H2,1H3;1-2,5-7,9H;1H2/q;-2;/p-1/t;1-,2-;/m.0./s1
| Identification Number: | 10.5258/ecrystals/583 |
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| Date Created: | 14 August 2008 |
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| Deposited On: | 14 Apr 2009 20:21 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C13 H28 N2 O14 |
| Crystal morphology | Fragment |
| Crystal system | triclinic |
| Space group symbol | P1 |
| Cell length a | 7.4774(6) |
| Cell length b | 7.7071(7) |
| Cell length c | 16.2943(16) |
| Cell angle alpha | 88.321(8) |
| Cell angle beta | 86.355(6) |
| Cell angle gamma | 89.778(6) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0377 |
| R Factor (All) | 0.0511 |
| Weighted R Factor (Obs) | 0.0747 |
| Weighted R Factor (All) | 0.0800 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. and Threlfall, Terence L. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/583)
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