Sample Originator: Ian R. Butlera.
Data Collection: Mark E. Lightb and Michael B. Hursthouseb
Structure Determination: Mark E. Lightb.
University of Wales, Bangora
University of Southamptonb
C65H54FeP4
InChI=1/C29H24P2.C29H23P2.C4H6.C3H6.C2H4.5CH4.Fe.3H2/c2*1-5-13-24(14-6-1)30(25-15-7-2-8-16-25)28-21-22-29(23-28)31(26-17-9-3-10-18-26)27-19-11-4-12-20-27;1-3-4-2;1-3-2;1-2;;;;;;;;;/h1-23,28H;1-23H;4H,1H2,2H3;3H,1H2,2H3;1-2H2;5*1H4;;3*1H
| Controlled Keywords: | ferrocene compounds |
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| Date Created: | 13 July 2003 |
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| Deposited On: | 16 Feb 2010 13:01 |
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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. Contains a disordered toluene.
Data collection parameters
| Chemical formula | C65 H54 Fe P4 |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 10.99210(10) |
| Cell length b | 15.0127(2) |
| Cell length c | 17.1197(2) |
| Cell angle alpha | 70.6060(10) |
| Cell angle beta | 79.0650(10) |
| Cell angle gamma | 85.9430(10) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0379 |
| R Factor (All) | 0.0442 |
| Weighted R Factor (Obs) | 0.0914 |
| Weighted R Factor (All) | 0.0952 |
Citation: Butler, Ian R. and Light, Mark E. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1208/)
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