Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C16H20N5O8
InChI=1/2C3H5N2.C3H4O4/c2*1-2-5-3-4-1;4-2(5)1-3(6)7/h2*1-5H;4,6H,1H2/q;;-2/p-1
| Identification Number: | 10.5258/ecrystals/610 |
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| Date Created: | 13 October 2008 |
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| Deposited On: | 15 Nov 2009 17:48 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C16 H20 N5 O8 |
| Crystal morphology | Block |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 6.9980(3) |
| Cell length b | 8.3790(3) |
| Cell length c | 9.2500(3) |
| Cell angle alpha | 116.302(2) |
| Cell angle beta | 101.825(2) |
| Cell angle gamma | 91.149(2) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0447 |
| R Factor (All) | 0.0628 |
| Weighted R Factor (Obs) | 0.1003 |
| Weighted R Factor (All) | 0.1109 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/610)
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