The crystal and molecular structures of formyl-, cyano-, and amino-cyclopentadienyldicarbonylnitrosylchromium

Robin D. Rogers, Riz Shakir, Jerry L. Atwood, David W. Macomber, Yu Pin Wang, Marvin D. Rausch

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Abstract

The x-ray crystallographic structures of (η5-C5H4CHO)Cr(CO)2NO (I), (η5-C5H4CN)Cr(CO)2NO (II), and (η5-C5H4NH2)Cr(CO)2NO (III) are described. The formyl and amino derivatives were obtained from a literature preparation (Macomber and Rausch, 1983). The cyano derivative (II) was obtained by conversion of (η5-C5H4COOH)Cr(CO)2NO into [(η5-C5H4C(O)NH2]Cr(CO)2NO, followed by dehydration of the amide in acetic anhydride. (I) crystallizes in the monoclinic space group P21/n with a=8.028(3), b=11.605(4), c=9.730(3)Å, β=90.04(2)°, and Dcalc=1.69 g cm-3 for Z=4. Refinement led to an R value of 0.031 based on 1279 observed reflections ([I>-3 σ(I)]). (II) belongs to the triclinic P-1 with a=6.838(3), b=6.879(3), c=10.130(3)Å, α=92.23(2), β=92.98(2), γ=107.65(3)°, and Dcalc=1.67 g cm-3 for Z=2. Refinement gave R=0.042 for 1543 observed reflections. (III) was found to be orthorhombic Pbca with a=7.259(3), b=13.449(3), c=18.090(5)Å, and Dcalc=1.64 g cmsu-3 for Z=8. Refinement produced R=0.026 for 767 observed reflections. In (I) the electron-withdrawing formyl group is found trans to the nitrosyl. The same holds for the cyano group in (II), but the amino function in (III) is not trans to any of the tripod ligands.

Original languageEnglish (US)
Pages (from-to)767-778
Number of pages12
JournalJournal of Crystallographic and Spectroscopic Research
Volume18
Issue number6
DOIs
StatePublished - Dec 1 1988

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Molecular Structure
Dehydration
Amides
Molecular structure
molecular structure
Crystal structure
X-Rays
Electrons
Ligands
crystal structure
Derivatives
tripods
anhydrides
dehydration
amides
X rays
preparation
ligands
acetic anhydride
electrons

Cite this

The crystal and molecular structures of formyl-, cyano-, and amino-cyclopentadienyldicarbonylnitrosylchromium. / Rogers, Robin D.; Shakir, Riz; Atwood, Jerry L.; Macomber, David W.; Wang, Yu Pin; Rausch, Marvin D.

In: Journal of Crystallographic and Spectroscopic Research, Vol. 18, No. 6, 01.12.1988, p. 767-778.

Research output: Contribution to journalArticle

Rogers, Robin D. ; Shakir, Riz ; Atwood, Jerry L. ; Macomber, David W. ; Wang, Yu Pin ; Rausch, Marvin D. / The crystal and molecular structures of formyl-, cyano-, and amino-cyclopentadienyldicarbonylnitrosylchromium. In: Journal of Crystallographic and Spectroscopic Research. 1988 ; Vol. 18, No. 6. pp. 767-778.
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abstract = "The x-ray crystallographic structures of (η5-C5H4CHO)Cr(CO)2NO (I), (η5-C5H4CN)Cr(CO)2NO (II), and (η5-C5H4NH2)Cr(CO)2NO (III) are described. The formyl and amino derivatives were obtained from a literature preparation (Macomber and Rausch, 1983). The cyano derivative (II) was obtained by conversion of (η5-C5H4COOH)Cr(CO)2NO into [(η5-C5H4C(O)NH2]Cr(CO)2NO, followed by dehydration of the amide in acetic anhydride. (I) crystallizes in the monoclinic space group P21/n with a=8.028(3), b=11.605(4), c=9.730(3){\AA}, β=90.04(2)°, and Dcalc=1.69 g cm-3 for Z=4. Refinement led to an R value of 0.031 based on 1279 observed reflections ([I>-3 σ(I)]). (II) belongs to the triclinic P-1 with a=6.838(3), b=6.879(3), c=10.130(3){\AA}, α=92.23(2), β=92.98(2), γ=107.65(3)°, and Dcalc=1.67 g cm-3 for Z=2. Refinement gave R=0.042 for 1543 observed reflections. (III) was found to be orthorhombic Pbca with a=7.259(3), b=13.449(3), c=18.090(5){\AA}, and Dcalc=1.64 g cmsu-3 for Z=8. Refinement produced R=0.026 for 767 observed reflections. In (I) the electron-withdrawing formyl group is found trans to the nitrosyl. The same holds for the cyano group in (II), but the amino function in (III) is not trans to any of the tripod ligands.",
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T1 - The crystal and molecular structures of formyl-, cyano-, and amino-cyclopentadienyldicarbonylnitrosylchromium

AU - Rogers, Robin D.

AU - Shakir, Riz

AU - Atwood, Jerry L.

AU - Macomber, David W.

AU - Wang, Yu Pin

AU - Rausch, Marvin D.

PY - 1988/12/1

Y1 - 1988/12/1

N2 - The x-ray crystallographic structures of (η5-C5H4CHO)Cr(CO)2NO (I), (η5-C5H4CN)Cr(CO)2NO (II), and (η5-C5H4NH2)Cr(CO)2NO (III) are described. The formyl and amino derivatives were obtained from a literature preparation (Macomber and Rausch, 1983). The cyano derivative (II) was obtained by conversion of (η5-C5H4COOH)Cr(CO)2NO into [(η5-C5H4C(O)NH2]Cr(CO)2NO, followed by dehydration of the amide in acetic anhydride. (I) crystallizes in the monoclinic space group P21/n with a=8.028(3), b=11.605(4), c=9.730(3)Å, β=90.04(2)°, and Dcalc=1.69 g cm-3 for Z=4. Refinement led to an R value of 0.031 based on 1279 observed reflections ([I>-3 σ(I)]). (II) belongs to the triclinic P-1 with a=6.838(3), b=6.879(3), c=10.130(3)Å, α=92.23(2), β=92.98(2), γ=107.65(3)°, and Dcalc=1.67 g cm-3 for Z=2. Refinement gave R=0.042 for 1543 observed reflections. (III) was found to be orthorhombic Pbca with a=7.259(3), b=13.449(3), c=18.090(5)Å, and Dcalc=1.64 g cmsu-3 for Z=8. Refinement produced R=0.026 for 767 observed reflections. In (I) the electron-withdrawing formyl group is found trans to the nitrosyl. The same holds for the cyano group in (II), but the amino function in (III) is not trans to any of the tripod ligands.

AB - The x-ray crystallographic structures of (η5-C5H4CHO)Cr(CO)2NO (I), (η5-C5H4CN)Cr(CO)2NO (II), and (η5-C5H4NH2)Cr(CO)2NO (III) are described. The formyl and amino derivatives were obtained from a literature preparation (Macomber and Rausch, 1983). The cyano derivative (II) was obtained by conversion of (η5-C5H4COOH)Cr(CO)2NO into [(η5-C5H4C(O)NH2]Cr(CO)2NO, followed by dehydration of the amide in acetic anhydride. (I) crystallizes in the monoclinic space group P21/n with a=8.028(3), b=11.605(4), c=9.730(3)Å, β=90.04(2)°, and Dcalc=1.69 g cm-3 for Z=4. Refinement led to an R value of 0.031 based on 1279 observed reflections ([I>-3 σ(I)]). (II) belongs to the triclinic P-1 with a=6.838(3), b=6.879(3), c=10.130(3)Å, α=92.23(2), β=92.98(2), γ=107.65(3)°, and Dcalc=1.67 g cm-3 for Z=2. Refinement gave R=0.042 for 1543 observed reflections. (III) was found to be orthorhombic Pbca with a=7.259(3), b=13.449(3), c=18.090(5)Å, and Dcalc=1.64 g cmsu-3 for Z=8. Refinement produced R=0.026 for 767 observed reflections. In (I) the electron-withdrawing formyl group is found trans to the nitrosyl. The same holds for the cyano group in (II), but the amino function in (III) is not trans to any of the tripod ligands.

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