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
C8H8BrNO
InChI=1/C8H8BrNO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5,10H,1H3/q-1
| Identification Number: | 10.5258/ecrystals/1381 |
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| Date Created: | 08 January 2009 |
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| Deposited On: | 30 Mar 2011 17:54 |
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| Deposited By: | Mrs L. Susanne Coles (née) Huth |
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Data collection parameters
| Chemical formula | C8 H8 Br N O |
| Crystal morphology | Lath |
| Crystal system | Monoclinic |
| Space group symbol | P21/c |
| Cell length a | 19.8550(15) |
| Cell length b | 5.0020(5) |
| Cell length c | 18.3360(16) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 108.655(4) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0453 |
| R Factor (Obs) | 0.0648 |
| R Factor (All) | 0.0987 |
| Weighted R Factor (Obs) | 0.1647 |
| Weighted R Factor (All) | 0.1914 |
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/1381)
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