Sample Originator: Michael B. Hursthousea and Terence L. Threlfalla.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C12H28N2O6
InChI=1/2C4H12N.C4H6O6/c2*1-2-3-4-5;5-1(3(7)8)2(6)4(9)10/h2*2-4H2,1,5H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..0/s1
| Identification Number: | 10.5258/ecrystals/580 |
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| Date Created: | 14 August 2008 |
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| Deposited On: | 14 Apr 2009 20:30 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C12 H28 N2 O6 |
| Crystal morphology | Plate |
| Crystal system | orthorhombic |
| Space group symbol | Pbca |
| Cell length a | 13.3732(16) |
| Cell length b | 8.5025(9) |
| Cell length c | 27.693(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.1244 |
| R Factor (All) | 0.2187 |
| Weighted R Factor (Obs) | 0.1932 |
| Weighted R Factor (All) | 0.2353 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. and Threlfall, Terence L. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/580)
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