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03SRC236 - C28H27FeNO3

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
Controlled Keywords:iron, catalysis
Date Created:30 April 2003
Deposited On:08 Nov 2013 16:28
Deposited By:Mr Steve Lamond

Data collection parameters

Chemical formulaC28 H27 Fe N O3
Crystal morphology
Crystal systemTriclinic
Space group symbolP-1
Cell length a10.5547(2)
Cell length b10.8945(2)
Cell length c10.9395(3)
Cell angle alpha73.6730(10)
Cell angle beta78.4290(10)
Cell angle gamma73.1080(10)
Data collection temperature120(2)

Refinement results

Solution figure of merit0.0911
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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