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dc.contributor.authorChangamu, E. O.
dc.contributor.authorM’thiruaine, C. M.
dc.contributor.authorFriedrich, H. B.
dc.contributor.authorFernandes, M. A.
dc.date.accessioned2015-04-28T12:38:46Z
dc.date.available2015-04-28T12:38:46Z
dc.date.issued2012
dc.identifier.citationActa Cryst. (2012). E68, m932 [doi:10.1107/S1600536812025925]en_US
dc.identifier.issnhttp://journals.iucr.org/e/issues/2012/07/00/fj2567/fj2567.pdf
dc.identifier.issn1600-5368
dc.identifier.urihttp://ir-library.ku.ac.ke/handle/123456789/12538
dc.descriptionJournal Articleen_US
dc.description.abstractHalogenated compounds are of particular importance in pharmaceuticals and agrochemicals (Butler and Sandy 2009). A significant number of drugs and drug candidates in clinical development have halogenated structures because halogenation enhances membrane binding and permeation of drugs to the target sites (Gerebtzoff et al., 2004). Thus, structural determination of halogenated molecules, particularly the chiral compounds, is warranted. The title compound (I) has been previously reported by us as the product of the bromination of the allylamino compound [Cp(CO)2Fe{NH2CH2CH=CH2}]BF4 (M'thiruaine et al., 2012b). However, its molecular structure has not been previously reported. The compound is an enantiomerically pure chiral compound that crystallizes as the (S) enantiomer only. The unit cell of the title compound consisted of two molecular cations and two counteranions. The molecular cation displays a piano-stool geometry around the FeII ion with cyclopentadienyl coordinated to the metal centre in a pentahapto fashion, thus occupying the apical position, while two carbonyl ligands and the 2,3-dibromopropyl-1-amino ligand occupy the basal positions (Fig.1). The 2,3-dibromopropyl-1-amino ligand is coordinated to iron via the amino group, with an Fe—N bond length of 2.011 Å. This is within the reported Fe—N bond length range (M'thiruaine et al., 2011a,b; M'thiruaine et al., 2012a). The two Br atoms on the dibromopropylamino chain are in anti stereochemistry with a torsion angle Br1—C9—C10—Br2 =173.08 (19)° . The C—Br bond lengths are 1.942 (5) and 1.978 (4) Å, which are close to the 1.946 (17) and 1.971 (3) Å reported for [Cp(CO)3W{(CH2)3Br}] (Friedrich et al., 2001) and Cp*(CO)2Fe{(CH2)3Br}] (Friedrich et al., 2004), respectively. The molecules are linked by three hydrogen bonds namely N1—H1A—F4, N1— H1A—Br1 and N1—H1B—F1 (Table 1)en_US
dc.language.isoenen_US
dc.publisherInternational Union of Crystallographyen_US
dc.subjectsingle-crystal X-ray studyen_US
dc.subjectT = 173 Ken_US
dc.subjectmean (C–C) = 0.008 A˚en_US
dc.subjectR factor = 0.027en_US
dc.subjectwR factor = 0.076en_US
dc.subjectdata-to-parameter ratio = 15.5en_US
dc.titleDicarbonyl(g5 -cyclopentadienyl)(2,3-dibromopropanamine-jN)iron(II) tetrafluoridoborateen_US
dc.typeArticleen_US


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