Sample Originator: Michael B. Hursthousea and Terence L. Threlfalla.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C7H16N2O6
InChI=1/C4H6O6.C3H12N2/c5-1(3(7)8)2(6)4(9)10;4-2-1-3-5/h1-2,5-7,9H;1-3H2,4-5H3/q-2;/p-2/t1-,2-;/m1./s1
| Identification Number: | 10.5258/ecrystals/584 |
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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 | C7 H16 N2 O6 |
| Crystal morphology | Plate |
| Crystal system | monoclinic |
| Space group symbol | P21 |
| Cell length a | 9.4109(12) |
| Cell length b | 8.7365(11) |
| Cell length c | 12.4478(14) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 102.099(9) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0575 |
| R Factor (All) | 0.1122 |
| Weighted R Factor (Obs) | 0.0972 |
| Weighted R Factor (All) | 0.1134 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. and Threlfall, Terence L. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/584)
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