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Crystal structure of chlorido-{5,10,15,20-tetra-kis-[2-(2,2-di-methyl-propanamido)-phen-yl]porphyrinato-κ(4) N}iron(III).

Awasabisah D, Powell DR, Richter-Addo GB - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The porphyrin moiety is a 'picket-fence' 5,10,15,20-tetra-kis-[2-(2,2-di-methyl-propanamido)-phen-yl]porph-yrinate (por) group.The Fe-Cl bond length is 2.221 (2) Å and the Fe-N(por) bond lengths are in the range 2.043 (5)-2.063 (5) Å.The methyl groups of three of the four tert-butyl substituents exhibited rotational disorder over two positions.

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Affiliation: Department of Chemistry and Biochemistry, University of Oklahoma, 101 Stephenson Pkwy, Norman, OK 73019, USA.

ABSTRACT
The title compound, [Fe(C64H64N8O4)Cl], is a five-coordinate square-pyramidal porphyrin complex with a chloride ion in the axial position, being coordinated from the protected side of the porphyrin; the Fe(III) atom is displaced by 0.474 (5) Å from the 24-atom mean plane of the porphyrin core towards the chloride. The porphyrin moiety is a 'picket-fence' 5,10,15,20-tetra-kis-[2-(2,2-di-methyl-propanamido)-phen-yl]porph-yrinate (por) group. The Fe-Cl bond length is 2.221 (2) Å and the Fe-N(por) bond lengths are in the range 2.043 (5)-2.063 (5) Å. The supra-molecular architecture of the crystal is sustained by C-H⋯O inter-actions between the pyrrolic and phenyl H atoms of one mol-ecule and the carbonyl O atoms of the 2,2-di-methyl-propanamido groups of adjacent mol-ecules. The methyl groups of three of the four tert-butyl substituents exhibited rotational disorder over two positions. The investigated crystal was twinned by a twofold rotation about the (001) axis with a refined twin ratio of 0.4086 (16).

No MeSH data available.


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The molecular structure of the title compound (I), showing the atom-labelling scheme and displacement ellipsoids drawn at the 50% probability level. Disordered groups and H atoms have been omitted for clarity.
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Fap1: The molecular structure of the title compound (I), showing the atom-labelling scheme and displacement ellipsoids drawn at the 50% probability level. Disordered groups and H atoms have been omitted for clarity.


Crystal structure of chlorido-{5,10,15,20-tetra-kis-[2-(2,2-di-methyl-propanamido)-phen-yl]porphyrinato-κ(4) N}iron(III).

Awasabisah D, Powell DR, Richter-Addo GB - Acta Crystallogr E Crystallogr Commun (2015)

The molecular structure of the title compound (I), showing the atom-labelling scheme and displacement ellipsoids drawn at the 50% probability level. Disordered groups and H atoms have been omitted for clarity.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4384593&req=5

Fap1: The molecular structure of the title compound (I), showing the atom-labelling scheme and displacement ellipsoids drawn at the 50% probability level. Disordered groups and H atoms have been omitted for clarity.
Bottom Line: The porphyrin moiety is a 'picket-fence' 5,10,15,20-tetra-kis-[2-(2,2-di-methyl-propanamido)-phen-yl]porph-yrinate (por) group.The Fe-Cl bond length is 2.221 (2) Å and the Fe-N(por) bond lengths are in the range 2.043 (5)-2.063 (5) Å.The methyl groups of three of the four tert-butyl substituents exhibited rotational disorder over two positions.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry and Biochemistry, University of Oklahoma, 101 Stephenson Pkwy, Norman, OK 73019, USA.

ABSTRACT
The title compound, [Fe(C64H64N8O4)Cl], is a five-coordinate square-pyramidal porphyrin complex with a chloride ion in the axial position, being coordinated from the protected side of the porphyrin; the Fe(III) atom is displaced by 0.474 (5) Å from the 24-atom mean plane of the porphyrin core towards the chloride. The porphyrin moiety is a 'picket-fence' 5,10,15,20-tetra-kis-[2-(2,2-di-methyl-propanamido)-phen-yl]porph-yrinate (por) group. The Fe-Cl bond length is 2.221 (2) Å and the Fe-N(por) bond lengths are in the range 2.043 (5)-2.063 (5) Å. The supra-molecular architecture of the crystal is sustained by C-H⋯O inter-actions between the pyrrolic and phenyl H atoms of one mol-ecule and the carbonyl O atoms of the 2,2-di-methyl-propanamido groups of adjacent mol-ecules. The methyl groups of three of the four tert-butyl substituents exhibited rotational disorder over two positions. The investigated crystal was twinned by a twofold rotation about the (001) axis with a refined twin ratio of 0.4086 (16).

No MeSH data available.


Related in: MedlinePlus