Sample Originator: Ian R. Butlera.
Data Collection: Simon J. Colesb and Michael B. Hursthouseb
Structure Determination: Simon J. Colesb.
University of Wales, Bangora
University of Southamptonb
C22H21FeIN2
InChI=1/C16H17N2.C5H7.CH4.Fe.HI/c1-3-5-6-16-13-15(7-10-17-16)14-8-11-18(4-2)12-9-14;1-2-4-5-3-1;;;/h3,5-13H,1,4H2,2H3;1-2,5H,3-4H2;1H4;;1H/b6-5+;;;;
| Identification Number: | 10.5258/ecrystals/1018 |
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| Controlled Keywords: | ferrocene compounds |
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| Date Created: | 28 September 1994 |
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| Deposited On: | 14 Aug 2013 23:21 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C22 H21 Fe I N2 |
| Crystal morphology | |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 10.928(6) |
| Cell length b | 9.691(3) |
| Cell length c | 19.208(9) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 93.89(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 293(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0406 |
| R Factor (All) | 0.0900 |
| Weighted R Factor (Obs) | 0.0899 |
| Weighted R Factor (All) | 0.0989 |
Citation: Butler, Ian R. and Coles, Simon J. and Hursthouse, Michael B. (1994) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1018)
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