Sample Originator: Craig Buttsa.
Data Collection: Simon J. Colesb and Michael B. Hursthouseb
Structure Determination: Simon J. Colesb.
University of Exetera
University of Southamptonb
C29H53BrN2O
InChI=1/C29H51N2.BrH.H2O/c1-3-5-7-9-11-13-15-17-21-25-30-27-31(29-24-20-19-23-28(29)30)26-22-18-16-14-12-10-8-6-4-2;;/h19-20,23-24,27H,3-18,21-22,25-26H2,1-2H3;1H;1H2
| Identification Number: | 10.5258/ecrystals/949 |
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| Controlled Keywords: | structures of ionic liquids |
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| Date Created: | 05 February 2003 |
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| Deposited On: | 08 Nov 2013 16:21 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C29 H53 Br N2 O |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 8.8185(2) |
| Cell length b | 9.1331(2) |
| Cell length c | 19.1308(4) |
| Cell angle alpha | 84.3970(10) |
| Cell angle beta | 79.0780(10) |
| Cell angle gamma | 77.7290(10) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0465 |
| R Factor (All) | 0.0558 |
| Weighted R Factor (Obs) | 0.1083 |
| Weighted R Factor (All) | 0.1137 |
Citation: Butts, Craig and Coles, Simon J. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/949)
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