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
C27H35FeN3O2S
InChI=1/C22H30N3O2S.C5H6.Fe/c26-21(16-7-5-3-1-2-4-6-10-17-28)24-19-14-11-15-20(23-19)25-22(27)18-12-8-9-13-18;1-2-4-5-3-1;/h8-9,11-15,28H,1-7,10,16-17H2,(H2,23,24,25,26,27);1-4H,5H2;
| Controlled Keywords: | photochromic compounds, hydrogen bonding, iron compounds |
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| Date Created: | 09 June 2005 |
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| Deposited On: | 24 Feb 2010 12:02 |
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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 | C27 H35 Fe N3 O2 S |
| Crystal morphology | Rod |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 5.6181(7) |
| Cell length b | 56.744(11) |
| Cell length c | 7.8992(8) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 102.877(11) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0730 |
| R Factor (All) | 0.1436 |
| Weighted R Factor (Obs) | 0.1461 |
| Weighted R Factor (All) | 0.1855 |
Citation: Tucker, James H. R. and Horton, Peter N. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1056/)
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