Sample Originator: Donated Samplea.
Data Collection: Michael B. Hursthouseb and Susanne. L. Huthb
Structure Determination: Susanne. L. Huthb and J. Withnellb.
Sample kindly provided by Maybridgea
University of Southamptonb
C9H8N2O2
InChI=1/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2-5H,1H3,(H,12,13)
| Identification Number: | 10.5258/ecrystals/284 |
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| Date Created: | 19 February 2007 |
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| Deposited On: | 21 Jan 2008 15:31 |
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| Deposited By: | Mrs L. Susanne Coles (née) Huth |
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Depositor Comments
More information about this compound can be found at:
http://www.maybridge.com/
Data collection parameters
| Chemical formula | C9 H8 N2 O2 |
| Crystal morphology | Cut Needle |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 7.4546(4) |
| Cell length b | 14.7589(9) |
| Cell length c | 14.8296(7) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 94.816(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0522 |
| R Factor (Obs) | 0.0772 |
| R Factor (All) | 0.1186 |
| Weighted R Factor (Obs) | 0.1413 |
| Weighted R Factor (All) | 0.1628 |
Citation: Sample, Donated and Hursthouse, Michael B. and Huth, Susanne. L. and Withnell, J. (2007) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/284)
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