Sample Originator: Romanus O Onyeaboa, Mark Edwardsa and John Spencera.
Data Collection: Graham J Tizzardb and Simon J Colesb
Structure Determination: Graham J Tizzardb.
University of Greenwicha
University of Southamptonb
(C15H10BrNO) . (H2O)
InChI=1/C15H10BrNO.H2O.H2/c16-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14(12)17-15(13)18;;/h1-9H,(H,17,18);1H2;1H/b13-9+;;
| Identification Number: | 10.5258/ecrystals/1323 |
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| Controlled Keywords: | Organic |
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| Date Created: | 21 September 2010 |
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| Deposited On: | 19 Mar 2012 14:24 |
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| Deposited By: | Dr G J Tizzard |
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Data collection parameters
| Chemical formula | C15 H12 Br N O2 |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | C 2/c |
| Cell length a | 19.623(3) |
| Cell length b | 4.0710(5) |
| Cell length c | 32.979(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 101.698(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0792 |
| R Factor (All) | 0.1204 |
| Weighted R Factor (Obs) | 0.1462 |
| Weighted R Factor (All) | 0.1688 |
Citation: Onyeabo, Romanus O and Edwards, Mark and Spencer, John and Tizzard, Graham J and Coles, Simon J (2010) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1323)
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