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
C17H27FeIN2
InChI=1/C12H22N2.C5H7.Fe.HI/c1-13(2)9-11-7-6-8-12(11)10-14(3,4)5;1-2-4-5-3-1;;/h6-8H,9-10H2,1-5H3;1-2,5H,3-4H2;;1H
| Identification Number: | 10.5258/ecrystals/909 |
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| Controlled Keywords: | iron, catalysis, ferrocene compounds |
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| Date Created: | 17 May 2002 |
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| Deposited On: | 28 Mar 2012 12:59 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C17 H27 Fe I N2 |
| Crystal morphology | |
| Crystal system | Orthorhombic |
| Space group symbol | Pbca |
| Cell length a | 12.1886(2) |
| Cell length b | 9.59230(10) |
| Cell length c | 31.3227(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0346 |
| R Factor (Obs) | 0.0291 |
| R Factor (All) | 0.0363 |
| Weighted R Factor (Obs) | 0.0588 |
| Weighted R Factor (All) | 0.0607 |
Citation: Butler, Ian R. and Horton, Peter N. and Hursthouse, Michael B. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/909)
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