Sample Originator: Ian R. Butlera.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb and Simon J. Colesb.
University of Wales, Bangora
University of Southamptonb
C22H23FeNO2
InChI=1/C17H18NO2.C5H6.Fe/c1-2-19-17-12-14(13-7-3-4-8-13)11-16(20-17)15-9-5-6-10-18-15;1-2-4-5-3-1;/h3-11,14,17H,2,12H2,1H3;1-4H,5H2;/t14-,17+;;/m0../s1
| Identification Number: | 10.5258/ecrystals/913 |
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| Controlled Keywords: | iron, ferrocene compounds, catalysis |
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| Date Created: | 09 January 2003 |
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| Deposited On: | 10 Jun 2013 17:11 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C22 H23 Fe N O2 |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 8.6203(11) |
| Cell length b | 10.5084(13) |
| Cell length c | 11.3286(15) |
| Cell angle alpha | 80.528(5) |
| Cell angle beta | 73.494(5) |
| Cell angle gamma | 71.177(5) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.1399 |
| R Factor (Obs) | 0.0952 |
| R Factor (All) | 0.1878 |
| Weighted R Factor (Obs) | 0.1855 |
| Weighted R Factor (All) | 0.2270 |
Citation: Butler, Ian R. and Horton, Peter N. and Hursthouse, Michael B. and Coles, Simon J. (2003) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/913)
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