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)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)
| Identification Number: | 10.5258/ecrystals/1361 |
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| Date Created: | 20 July 2008 |
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| Deposited On: | 30 Mar 2011 17:07 |
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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 | Needle |
| Crystal system | Monoclinic |
| Space group symbol | P21/n |
| Cell length a | 4.78080(10) |
| Cell length b | 11.9344(5) |
| Cell length c | 14.6859(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 96.820(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0445 |
| R Factor (Obs) | 0.0244 |
| R Factor (All) | 0.0305 |
| Weighted R Factor (Obs) | 0.0525 |
| Weighted R Factor (All) | 0.0545 |
Citation: Coles (née Huth), Susanne L. and Threlfall, Terry L. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1361)
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