Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C18H28N4O8
InChI=1/2C5H8O4.2C4H7N2/c2*6-4(7)2-1-3-5(8)9;2*1-6-3-2-5-4-6/h2*1-3H2,(H,6,7)(H,8,9);2*2-5H,1H3
| Identification Number: | 10.5258/ecrystals/470 |
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| Date Created: | 09 June 2008 |
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| Deposited On: | 14 Jul 2008 22:05 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C18 H28 N4 O8 |
| Crystal morphology | Lath |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 8.1285(6) |
| Cell length b | 9.1297(7) |
| Cell length c | 13.7387(11) |
| Cell angle alpha | 89.781(4) |
| Cell angle beta | 89.170(4) |
| Cell angle gamma | 79.782(5) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.1381 |
| R Factor (All) | 0.1929 |
| Weighted R Factor (Obs) | 0.3124 |
| Weighted R Factor (All) | 0.3389 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/470)
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