Sample Originator: Michael B. Hursthouse, Phil A. Gale, S. Camiolo and Mark E. Light.
C16H36N . H2O4P . 1 . 33CH2Cl2
InChI=1/6C16H36N.8CH2Cl2.6H2O4P/c6*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8*2-1-3;6*1-5(2,3)4/h6*5-16H2,1-4H3;8*1H2;6*(H2,1,2,3,4)
| Identification Number: | 10.5258/ecrystals/109 |
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| Date Created: | 25 May 2001 |
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| Deposited On: | 21 Jan 2008 15:29 |
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| Deposited By: | A.N. Admin |
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Depositor Comments
The title compound, C16H36N+.H2PO4-.1.33CH2Cl2, exists as infinite one-dimensional dihydrogen phosphate chains within cationic tetrabutylammonium channels.
Data collection parameters
| Chemical formula | C17.33 H40.67 Cl2.67 N O4 P |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 16.1733(3) |
| Cell length b | 17.8443(3) |
| Cell length c | 26.7000(5) |
| Cell angle alpha | 77.520(3) |
| Cell angle beta | 77.237(3) |
| Cell angle gamma | 83.124(3) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0971 |
| R Factor (Obs) | 0.1694 |
| R Factor (All) | 0.2638 |
| Weighted R Factor (Obs) | 0.4281 |
| Weighted R Factor (All) | 0.4813 |
Citation: Hursthouse, Michael B. and Gale, Phil A. and Camiolo, S. and Light, Mark E. (2001) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/109)
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