Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: National Crystallography Servicea
Structure Determination: Samantha K. Calleara.
University of Southamptona
C8H10N2O4
InChI=1/C8H11N2O4/c1-9-2-3-10(5-9)6(8(13)14)4-7(11)12/h2-3,5-6H,4H2,1H3,(H,11,12)(H,13,14)/t6-/m1/s1
| Identification Number: | 10.5258/ecrystals/523 |
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| Date Created: | 14 July 2008 |
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| Deposited On: | 14 Jul 2008 17:35 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C8 H10 N2 O4 |
| Crystal morphology | |
| Crystal system | orthorhombic |
| Space group symbol | P212121 |
| Cell length a | 7.7110(2) |
| Cell length b | 8.2850(4) |
| Cell length c | 13.8440(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0627 |
| R Factor (All) | 0.0637 |
| Weighted R Factor (Obs) | 0.1723 |
| Weighted R Factor (All) | 0.1728 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. and National Crystallography Service, (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/523)
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