Sample Originator: Terence L. Threlfalla and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C19H42BrN2O13
InChI=1/C8H20N.C6H18N2.C4H6O6.BrH.H2O/c1-5-9(6-2,7-3)8-4;1-7(2)5-6-8(3)4;5-1(3(7)8)2(6)4(9)10;;/h5-8H2,1-4H3;7-8H,5-6H2,1-4H3;1-2,5-7,9H;1H;1H2/q;;-2;;/t;;1-,2-;;/m..0../s1
| Identification Number: | 10.5258/ecrystals/558 |
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| Date Created: | 06 August 2008 |
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| Deposited On: | 14 Apr 2009 20:47 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C19 H42 Br N2 O13 |
| Crystal morphology | Block |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 7.8263(15) |
| Cell length b | 9.6552(19) |
| Cell length c | 17.8962(16) |
| Cell angle alpha | 101.635(10) |
| Cell angle beta | 94.082(11) |
| Cell angle gamma | 92.688(11) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0456 |
| R Factor (All) | 0.0672 |
| Weighted R Factor (Obs) | 0.1026 |
| Weighted R Factor (All) | 0.1123 |
Citation: Callear, Samantha K. and Threlfall, Terence L. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/558)
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