Sample Originator: Craig Buttsa.
Data Collection: Mark E. Lightb and Michael B. Hursthouseb
Structure Determination: Mark E. Lightb.
University of Exetera
University of Southamptonb
C21H35N2, 0 . 5(H2O), Br
InChI=1/C21H35N2.BrH.H2O/c1-3-5-7-9-13-17-22-19-23(18-14-10-8-6-4-2)21-16-12-11-15-20(21)22;;/h11-12,15-16,19H,3-10,13-14,17-18H2,1-2H3;1H;1H2
| Controlled Keywords: | structures of ionic liquids |
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| Date Created: | 29 February 2003 |
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| Deposited On: | 16 Feb 2010 13:00 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were placed in idealised positions and refined using a riding model.
Data collection parameters
| Chemical formula | C21 H36 Br N2 O0.50 |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 8.7824(2) |
| Cell length b | 9.2084(3) |
| Cell length c | 14.4412(5) |
| Cell angle alpha | 76.4020(10) |
| Cell angle beta | 77.2200(10) |
| Cell angle gamma | 75.718(2) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0490 |
| R Factor (All) | 0.0685 |
| Weighted R Factor (Obs) | 0.1056 |
| Weighted R Factor (All) | 0.1163 |
Citation: Butts, Craig and Light, Mark E. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1211/)
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