Sample Originator: Terry L. Threlfalla.
Data Collection: Susanne L. Coles (née Huth)a
Structure Determination: Susanne L. Coles (née Huth)a and Michael B. Hursthousea.
University of Southamptona
C9H8N2O
InChI=1/C9H8N2O/c1-7(12)11-9-4-2-3-8(5-9)6-10/h2-5H,1H3,(H,11,12)
| Identification Number: | 10.5258/ecrystals/1377 |
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| Date Created: | 06 March 2009 |
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| Deposited On: | 30 Mar 2011 18:03 |
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| Deposited By: | Mrs L. Susanne Coles (née) Huth |
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Data collection parameters
| Chemical formula | C9 H8 N2 O |
| Crystal morphology | Needle |
| Crystal system | Monoclinic |
| Space group symbol | P21/n |
| Cell length a | 7.0527(3) |
| Cell length b | 12.7252(6) |
| Cell length c | 9.6648(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 111.315(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0384 |
| R Factor (Obs) | 0.0498 |
| R Factor (All) | 0.0594 |
| Weighted R Factor (Obs) | 0.1096 |
| Weighted R Factor (All) | 0.1137 |
Citation: Coles (née Huth), Susanne L. and Threlfall, Terry L. and Hursthouse, Michael B. (2009) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1377)
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