Sample Originator: Ian R. Butlera.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb and Simon J. Colesb.
University College of North Walesa
University of Southamptonb
C21H12BrF6FeN
InChI=1/2C16H11F6N.4C16H9F6N.2C16H8F6N.2C5H7Br.C5H6Br.5C5H4Br.8Fe/c8*17-15(18,19)12-7-3-6-10-11(9-4-1-2-5-9)8-13(16(20,21)22)23-14(10)12;8*6-5-3-1-2-4-5;;;;;;;;/h1,3,5-9H,2,4H2;1,3-6,8,10H,2,7H2;2*1,3-8H,2H2;2*1-4,6-8H,5H2;2*1-8H;1H,2-4H2;1,4-5H,2-3H2;1-2H,3-4H2;5*1-4H;;;;;;;;
| Identification Number: | 10.5258/ecrystals/1105 |
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| Controlled Keywords: | ferrocene compounds |
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| Date Created: | 24 May 2005 |
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| Deposited On: | 10 Jun 2013 17:08 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
Data collection parameters
| Chemical formula | C21 H12 Br F6 Fe N |
| Crystal morphology | Cut Plate |
| Crystal system | orthorhombic |
| Space group symbol | Pna2(1) |
| Cell length a | 14.7387(12) |
| Cell length b | 10.7713(9) |
| Cell length c | 23.365(2) |
| 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 | 0.0287 |
| R Factor (Obs) | 0.0523 |
| R Factor (All) | 0.0745 |
| Weighted R Factor (Obs) | 0.1296 |
| Weighted R Factor (All) | 0.1409 |
Citation: Butler, Ian R. and Horton, Peter N. and Hursthouse, Michael B. and Coles, Simon J. (2005) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1105)
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