Sample Originator: Ian R. Butlera.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Wales, Bangora
University of Southamptonb
C28H27FeNO3
InChI=1/C23H22NO3.C5H5.Fe/c1-2-26-23(25)20-21(17-11-9-10-12-17)27-22(18-13-5-3-6-14-18)24(20)19-15-7-4-8-16-19;1-2-4-5-3-1;/h3-16,20-22H,2H2,1H3;1-5H;/t20-,21+,22+;;/m0../s1
| Identification Number: | 10.5258/ecrystals/914 |
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| Controlled Keywords: | iron, catalysis |
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| Date Created: | 30 April 2003 |
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| Deposited On: | 08 Nov 2013 16:28 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C28 H27 Fe N O3 |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 10.5547(2) |
| Cell length b | 10.8945(2) |
| Cell length c | 10.9395(3) |
| Cell angle alpha | 73.6730(10) |
| Cell angle beta | 78.4290(10) |
| Cell angle gamma | 73.1080(10) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0911 |
| R Factor (Obs) | 0.0418 |
| R Factor (All) | 0.0597 |
| Weighted R Factor (Obs) | 0.0834 |
| Weighted R Factor (All) | 0.0914 |
Citation: Butler, Ian R. and Horton, Peter N. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/914)
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