Sample Originator: Michael B. Hursthousea and Terence L. Threlfalla.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C20H50Br2N2O8
InChI=1/C8H20N.C4H6O6.BrH.H2O/c1-5-9(6-2,7-3)8-4;5-1(3(7)8)2(6)4(9)10;;/h5-8H2,1-4H3;1-2,5-7,9H;1H;1H2/q;-2;;/t;1-,2-;;/m.0../s1
| Identification Number: | 10.5258/ecrystals/574 |
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| Date Created: | 12 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 | C20 H50 Br2 N2 O8 |
| Crystal morphology | Block |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 13.912(2) |
| Cell length b | 14.2967(7) |
| Cell length c | 16.456(2) |
| Cell angle alpha | 64.325(8) |
| Cell angle beta | 78.777(9) |
| Cell angle gamma | 89.720(7) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0488 |
| R Factor (All) | 0.0859 |
| Weighted R Factor (Obs) | 0.0976 |
| Weighted R Factor (All) | 0.1111 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. and Threlfall, Terence L. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/574)
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