Sample Originator: Simon Aldridgea.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Oxforda
University of Southamptonb
C45H27BF24FeO3
InChI=1/C23H10BF15.C10H16.C8H4F6.3CH3O.CH4.2F2.2FH.Fe/c25-19(26,27)11-2-1-3-16(6-11)24(17-7-12(20(28,29)30)4-13(8-17)21(31,32)33)18-9-14(22(34,35)36)5-15(10-18)23(37,38)39;1-6-7(2)9(4)10(5)8(6)3;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;3*1-2;;2*1-2;;;/h1-10H;6H,1-5H3;1-4H;3*2H,1H2;1H4;;;2*1H;
| Controlled Keywords: | metal carbenes |
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| Date Created: | 28 November 2005 |
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| Deposited On: | 17 Feb 2010 13:57 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed
One of the trifluoromethyl groups was disordered over two positions.
Data collection parameters
| Chemical formula | C45 H27 B F24 Fe O3 |
| Crystal morphology | Blade |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 12.1544(3) |
| Cell length b | 19.3432(5) |
| Cell length c | 20.2595(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 104.4350(10) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0730 |
| R Factor (Obs) | 0.0483 |
| R Factor (All) | 0.0672 |
| Weighted R Factor (Obs) | 0.1061 |
| Weighted R Factor (All) | 0.1150 |
Citation: Aldridge, Simon and Horton, Peter N. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1179/)
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