Sample Originator: Neil Bricklebankb.
Data Collection: Simon J. Colesa
Structure Determination: Simon J. Colesa and Michael B. Hursthousea.
University of Southamptona
Sheffield Hallam Universityb
InChI=1/C27H35O9PS2.2H2O/c1-31-19-11-7-12-20(32-2)25(19)37(17-10-18-38-39(28,29)30,26-21(33-3)13-8-14-22(26)34-4)27-23(35-5)15-9-16-24(27)36-6;;/h7-9,11-16,37H,10,17-18H2,1-6H3,(H,28,29,30);2*1H2
| Identification Number: | 10.5258/ecrystals/450 |
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| Date Created: | 04 June 2008 |
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| Deposited On: | 04 Jun 2008 16:15 |
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| Deposited By: | Dr Simon J Coles |
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Data collection parameters
| Chemical formula | C27 H35 O10.25 P S2 |
| Crystal morphology | Rod |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 13.9991(2) |
| Cell length b | 18.4241(2) |
| Cell length c | 11.28730(10) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 99.1340(10) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0680 |
| R Factor (Obs) | 0.0358 |
| R Factor (All) | 0.0467 |
| Weighted R Factor (Obs) | 0.0839 |
| Weighted R Factor (All) | 0.0894 |
Citation: Coles, Simon J. and Hursthouse, Michael B. and Bricklebank, Neil (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/450)
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