Sample Originator: James H. R. Tuckera.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Birminghama
University of Southamptonb
C44H44Fe2N6O6
InChI=1/C12H11N2O.C10H13NO.Fe.H2O/c1-9-5-4-8-11(13-9)14-12(15)10-6-2-3-7-10;1-8(2)7-11-10(12)9-5-3-4-6-9;;/h2-8H,1H3,(H,13,14,15);3-6,9H,1,7H2,2H3,(H,11,12);;1H2
| Controlled Keywords: | carboxylic acids, DNA, iron compounds |
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| Date Created: | 26 April 2002 |
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| Deposited On: | 08 Nov 2013 16:15 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
There is a molecule of water in the asymmetric unit.
Data collection parameters
| Chemical formula | C42 H44 Fe2 N6 O6 |
| Crystal morphology | |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 12.8537(12) |
| Cell length b | 8.4774(10) |
| Cell length c | 17.831(2) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 94.064(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0813 |
| R Factor (All) | 0.2305 |
| Weighted R Factor (Obs) | 0.1348 |
| Weighted R Factor (All) | 0.1794 |
Citation: Tucker, James H. R. and Horton, Peter N. and Hursthouse, Michael B. (2002) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1076/)
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