Sample Originator: Patrick J. Murphya.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb and Simon J. Colesb.
University of North Walesa
University of Southamptonb
C52H68Br4O4
InChI=1/C46H58Br2O4.C4H8.C4H10.4CH4.4BrH.2H2/c1-3-5-14-32-21-37-27-35-19-31(4-2)20-36(43(35)49)28-39-23-33(15-10-6-8-12-17-47)24-41(45(39)51)30-42-26-34(16-11-7-9-13-18-48)25-40(46(42)52)29-38(22-32)44(37)50;1-2-4-3-1;1-3-4-2;;;;;;;;;;/h19-26,49-52H,3-18,27-30H2,1-2H3;1-4H2;3-4H2,1-2H3;4*1H4;6*1H
| Date Created: | 18 August 2004 |
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| Deposited On: | 08 Nov 2013 16:13 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
Two of the alkyl chains were partially disordered.
Data collection parameters
| Chemical formula | C52 H68 Br4 O4 |
| Crystal morphology | Plate |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 9.9105(9) |
| Cell length b | 13.1978(18) |
| Cell length c | 19.491(2) |
| Cell angle alpha | 72.837(9) |
| Cell angle beta | 87.908(8) |
| Cell angle gamma | 84.906(10) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0424 |
| R Factor (Obs) | 0.0582 |
| R Factor (All) | 0.1339 |
| Weighted R Factor (Obs) | 0.1220 |
| Weighted R Factor (All) | 0.1477 |
Citation: Murphy, Patrick J. and Horton, Peter N. and Hursthouse, Michael B. and Coles, Simon J. (2004) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1155/)
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