Sample Originator: Ian R. Butlera.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Wales, Bangora
University of Southamptonb
C18H15FeNO
InChI=1/C13H10NO.C5H6.Fe/c15-13(12-7-3-4-10-14-12)9-8-11-5-1-2-6-11;1-2-4-5-3-1;/h1-10H;1-4H,5H2;/b9-8+;;
| Identification Number: | 10.5258/ecrystals/912 |
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| Controlled Keywords: | iron, ferrocene compounds, catalysis |
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| Date Created: | 15 October 2002 |
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| Deposited On: | 24 Sep 2013 22:18 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C18 H15 Fe N O |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 5.92370(10) |
| Cell length b | 10.5721(2) |
| Cell length c | 22.1342(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 95.0630(10) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0734 |
| R Factor (Obs) | 0.0306 |
| R Factor (All) | 0.0382 |
| Weighted R Factor (Obs) | 0.0761 |
| Weighted R Factor (All) | 0.0796 |
Citation: Butler, Ian R. and Horton, Peter N. and Hursthouse, Michael B. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/912)
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