Refinements of the crystal structures of 1,4-diphenylbutadiyne and its complex with two moles of Co2(CO)6 |
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Authors: | Frank R. Fronczek Mark S. Erickson |
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Affiliation: | (1) Department of Chemistry, Louisiana State University, 70803 Baton Rouge, Louisiana |
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Abstract: | 1,4-diphenylbutadiyne, C16H10, crystallizes in monoclinic space group P21/n witha=6.6152(6),b=6.0768(7),c=14.634(1) Å, =100.981(8)0,V=577.5(2) Å3,Z=2. The structure was refined toR=0.077 andRw=0.069 for 1007 observed reflections with CuK radiation. The molecule lies on an inversion center. Our determination represents and increase in precision of a factor of approximately three over the original determination. The 21 cobalt complex, C16H10[Co2(CO)6]2, also crystallizes in monoclinic space group P21/n witha=8.9568(12),b=17.7057(10),c=18.5671(12) Å, =90.606(12)o,V=2944.3(5) Å3,Z=4. The structure was refined toR=0.032 andRw=0.031 for 4312 observed reflections. The diphenylbutadiyne triple bonds elongate to 1.346(3) Å and the angles at the diyne C atoms decrease to 134.1(3)–144.9(3)o upon complexation. The Co-Co distance is 2.4580(4)Å. Our data represent an increase in precision by a factor of 2–3 over the original determination. |
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Keywords: | Diyne cobalt complex |
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