Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C22H36N4O12
InChI=1/C5H14N2.2C4H4O4/c1-7-4-2-6-3-5-7;2*5-3(6)1-2-4(7)8/h7H,2-6H2,1H3;2*1-2,5,7H/q;2*-2/p-2/b;2*2-1+
| Identification Number: | 10.5258/ecrystals/554 |
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| Date Created: | 05 August 2008 |
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| Deposited On: | 14 Apr 2009 20:53 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C22 H36 N4 O12 |
| Crystal morphology | Block |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 6.7452(3) |
| Cell length b | 8.7155(5) |
| Cell length c | 11.3058(6) |
| Cell angle alpha | 101.834(3) |
| Cell angle beta | 91.509(3) |
| Cell angle gamma | 92.367(3) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0761 |
| R Factor (All) | 0.1131 |
| Weighted R Factor (Obs) | 0.1351 |
| Weighted R Factor (All) | 0.1551 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/554)
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