Sample Originator: D Berrya and N Blagdena.
Data Collection: Simon J. Colesb
Structure Determination: Michael B. Hursthouseb and Simon J. Colesb.
University of Bradforda
University of Southamptonb
(C6H6N2O) . (C7H6O3)
InChI=1/C7H6O3.C6H6N2O/c8-6-4-2-1-3-5(6)7(9)10;7-6(9)5-2-1-3-8-4-5/h1-4,8H,(H,9,10);1-4H,(H2,7,9)
| Identification Number: | 10.5258/ecrystals/295 |
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| Date Created: | 16 March 2007 |
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| Deposited On: | 21 Jan 2008 15:30 |
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| Deposited By: | Dr Simon J Coles |
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Data collection parameters
| Chemical formula | C13 H12 N2 O4 |
| Crystal morphology | Blade |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 11.0751(2) |
| Cell length b | 4.94410(10) |
| Cell length c | 22.8470(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 97.5560(10) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0344 |
| R Factor (Obs) | 0.0461 |
| R Factor (All) | 0.0652 |
| Weighted R Factor (Obs) | 0.1109 |
| Weighted R Factor (All) | 0.1226 |
Citation: Berry, D and Blagden, N and Coles, Simon J. and Hursthouse, Michael B. and Coles, Simon J. (2007) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/295)
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