Sample Originator: James H. R. Tuckera.
Data Collection: Thomas Gelbrichb and Michael B. Hursthouseb
Structure Determination: Thomas Gelbrichb.
University of Birminghama
University of Southamptonb
C~23~H~21~Fe~N~3~O~3~
InChI=1/C18H14N3O2.C5H5.Fe.H2O/c22-17(13-7-2-1-3-8-13)20-15-11-6-12-16(19-15)21-18(23)14-9-4-5-10-14;1-2-4-5-3-1;;/h1-12H,(H2,19,20,21,22,23);1-5H;;1H2
| Date Created: | 07 December 1999 |
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| Deposited On: | 23 Dec 2014 11:04 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C23 H21 Fe N3 O3 |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 12.9524(6) |
| Cell length b | 17.6853(8) |
| Cell length c | 9.3650(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 110.787(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 150(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0474 |
| R Factor (All) | 0.0995 |
| Weighted R Factor (Obs) | 0.0941 |
| Weighted R Factor (All) | 0.1071 |
Citation: Tucker, James H. R. and Gelbrich, Thomas and Hursthouse, Michael B. (1999) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/809/)
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