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
C22H16FeN2O4
InChI=1/C17H13N2O4.C5H5.Fe/c20-18(21)14-8-4-12(5-9-14)16-2-1-3-17(16)13-6-10-15(11-7-13)19(22)23;1-2-4-5-3-1;/h1-11H,(H,20,21)(H,22,23);1-5H;
| Identification Number: | 10.5258/ecrystals/1034 |
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| Controlled Keywords: | iron |
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| Date Created: | 03 August 1994 |
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| Deposited On: | 10 Jun 2013 17:20 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C22 H16 Fe N2 O4 |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 7.526(2) |
| Cell length b | 14.2210(10) |
| Cell length c | 17.276(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 92.34(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0528 |
| R Factor (All) | 0.0991 |
| Weighted R Factor (Obs) | 0.1299 |
| Weighted R Factor (All) | 0.1685 |
Citation: Butler, Ian R. and Coles, Simon J. and Hursthouse, Michael B. (1994) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1034)
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