Sample Originator: John Spencera and Hiren Patela.
Data Collection: Samantha K. Callearb and Michael B. Hursthouseb
Structure Determination: Samantha K. Callearb.
University of Greenwicha
University of Southamptonb
C20H17FeNO
InChI=1/C15H13NO.C5H6.Fe/c1-16-14-9-5-4-8-12(14)13(15(16)17)10-11-6-2-3-7-11;1-2-4-5-3-1;/h2,4-10H,3H2,1H3;1-4H,5H2;/b13-10+;;
| Identification Number: | 10.5258/ecrystals/648 |
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| Date Created: | 23 February 2009 |
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| Deposited On: | 09 Apr 2009 10:52 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C20 H17 Fe N O |
| Crystal morphology | Needle |
| Crystal system | orthorhombic |
| Space group symbol | Pbca |
| Cell length a | 17.4825(5) |
| Cell length b | 7.3420(2) |
| Cell length c | 23.1152(7) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0871 |
| R Factor (All) | 0.1399 |
| Weighted R Factor (Obs) | 0.1426 |
| Weighted R Factor (All) | 0.1661 |
Citation: Spencer, John and Patel, Hiren and Callear, Samantha K. and Hursthouse, Michael B. (2009) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/648)
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