Sample Originator: Samantha K. Calleara, Michael B. Hursthousea and Terence L. Threlfalla.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
(C8H12N2O6) . (H2O)
InChI=1/C4H7N2.C4H6O6.H2O/c1-4-2-5-3-6-4;5-1(3(7)8)2(6)4(9)10;/h2-3,5-6H,1H3;1-2,5-6H,(H,7,8)(H,9,10);1H2/t;1-,2-;/m.1./s1
| Identification Number: | 10.5258/ecrystals/456 |
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| Date Created: | 04 June 2008 |
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| Deposited On: | 14 Jul 2008 22:17 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C8 H14 N2 O7 |
| Crystal morphology | Block |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 7.3760(15) |
| Cell length b | 7.624(3) |
| Cell length c | 10.211(3) |
| Cell angle alpha | 88.86(3) |
| Cell angle beta | 71.015(15) |
| Cell angle gamma | 82.34(2) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0670 |
| R Factor (All) | 0.1397 |
| Weighted R Factor (Obs) | 0.1204 |
| Weighted R Factor (All) | 0.1429 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. and Threlfall, Terence L. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/456)
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