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-1, indicative of the iron-coordinated C-O and C - O stretching vibrations, which are absent in hemin.
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-1, indicative of the iron-coordinated C-O and C - O stretching vibrations, which are absent in hemin.
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The vinyl and methyl substitutents of the starting heme monomer were modified according to the different stereoisomers, and all hydrogen atoms were inserted into chemically and crystallography reasonable positions. The length of the double bond in the vinyl group was adjusted to the expected value of 1.35 Å, considerably longer than the reported length of 1.25 Å. The short length could be interpreted as arising from diastereoisomeric disorder of the vinyl and methyl groups of pyrrole rings B and C.
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The vinyl and methyl substitutents of the starting heme monomer were modified according to the different stereoisomers, and all hydrogen atoms were inserted into chemically and crystallography reasonable positions. The length of the double bond in the vinyl group was adjusted to the expected value of 1.35 Å, considerably longer than the reported length of 1.25 Å. The short length could be interpreted as arising from diastereoisomeric disorder of the vinyl and methyl groups of pyrrole rings B and C.
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Restricting the search to torsion angles of propionic acid derivative structures containing O-HO cyclic dimers gave an even smaller anti -planar to syn -planar ratio of 0.03.
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Restricting the search to torsion angles of propionic acid derivative structures containing O-HO cyclic dimers gave an even smaller anti -planar to syn -planar ratio of 0.03.
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1/ c. A possible crystal structure in this space group is shown in the Supporting Information.
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1/ c. A possible crystal structure in this space group is shown in the Supporting Information.
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79961140822
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The average lateral shift between the two Fe(3+) ions in the isolated Fe-O dimer is 6.8 Å, and the perpendicular distance between the two porphyrin rings is 4.9 Å, as compared with 8.4 and 4.6 Å in the crystal. We note, however, that solvation may effect the structure of the dimers in solution.
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The average lateral shift between the two Fe(3+) ions in the isolated Fe-O dimer is 6.8 Å, and the perpendicular distance between the two porphyrin rings is 4.9 Å, as compared with 8.4 and 4.6 Å in the crystal. We note, however, that solvation may effect the structure of the dimers in solution.
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It is possible also to form O-HO bonds between carboxylic acids by 2-fold screw symmetry, which has a very rare occurrence for molecular systems and would impose stringent constraints on the molecular packing.
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It is possible also to form O-HO bonds between carboxylic acids by 2-fold screw symmetry, which has a very rare occurrence for molecular systems and would impose stringent constraints on the molecular packing.
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39
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0037269133
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40
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2 and cd 2 make up the remaining 15%.
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2 and cd 2 make up the remaining 15%.
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