5-(η-p-Cymene)-6-ethoxy-5-ruthena-nido-decaborane(12)

Stuart Alan Macgregor; Alan Jeffrey Welch; Lesley J Yellowlees

doi:10.1107/S0108270191010934

5-(η-p-Cymene)-6-ethoxy-5-ruthena-nido-decaborane(12)

Stuart Alan Macgregor, Alan Jeffrey Welch, Lesley J Yellowlees

Research output: Contribution to journal › Article › peer-review

Abstract

(1) C12H31B9ORu, M(r) = 389.3, orthorhombic, P2(1)2(1)2(1), a = 11.310 (3), b = 18.146 (11), c = 18.926 (4) angstrom, V = 3884 (3) angstrom 3, two independent molecules per asymmetric unit, Z = 8, D(x) = 1.331 Mg m-3, lambda(Mo K-alpha) = 0.71069 angstrom, mu = 0.786 mm-1, F(000) = 1600, T = 291 (1) K, R = 0.0254 for 3578 independent observed reflections. The title compound is formed by the reaction of [6-(eta-p-cymene)-6-RuB9H13] with ethanolic NaOH. A crystallographic study shows the presence of an endo-hydrogen atom at the B(7) position and B-11 NMR spectroscopy indicates this structure is retained in solution. A series of EHMO (extended Huckel molecular orbital) calculations suggests that the endo-hydrogen is a result of both the terminal ligand substitution at B(6) and the metallatropic shift of the Ru atom.

Original language	English
Pages (from-to)	629-633
Number of pages	5
Journal	Acta Crystallographica Section C: Crystal Structure Communications
Volume	48
Issue number	4
DOIs	https://doi.org/10.1107/S0108270191010934
Publication status	Published - 15 Apr 1992

Keywords

RUTHENABORANE

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@article{6d0d3762a3ce45f580f5ea635dc2f545,

title = "5-(η-p-Cymene)-6-ethoxy-5-ruthena-nido-decaborane(12)",

abstract = "(1) C12H31B9ORu, M(r) = 389.3, orthorhombic, P2(1)2(1)2(1), a = 11.310 (3), b = 18.146 (11), c = 18.926 (4) angstrom, V = 3884 (3) angstrom 3, two independent molecules per asymmetric unit, Z = 8, D(x) = 1.331 Mg m-3, lambda(Mo K-alpha) = 0.71069 angstrom, mu = 0.786 mm-1, F(000) = 1600, T = 291 (1) K, R = 0.0254 for 3578 independent observed reflections. The title compound is formed by the reaction of [6-(eta-p-cymene)-6-RuB9H13] with ethanolic NaOH. A crystallographic study shows the presence of an endo-hydrogen atom at the B(7) position and B-11 NMR spectroscopy indicates this structure is retained in solution. A series of EHMO (extended Huckel molecular orbital) calculations suggests that the endo-hydrogen is a result of both the terminal ligand substitution at B(6) and the metallatropic shift of the Ru atom.",

keywords = "RUTHENABORANE",

author = "Macgregor, {Stuart Alan} and Welch, {Alan Jeffrey} and Yellowlees, {Lesley J}",

year = "1992",

month = apr,

day = "15",

doi = "10.1107/S0108270191010934",

language = "English",

volume = "48",

pages = "629--633",

journal = "Acta Crystallographica Section C: Crystal Structure Communications",

issn = "0108-2701",

publisher = "International Union of Crystallography",

number = "4",

}

TY - JOUR

T1 - 5-(η-p-Cymene)-6-ethoxy-5-ruthena-nido-decaborane(12)

AU - Macgregor, Stuart Alan

AU - Welch, Alan Jeffrey

AU - Yellowlees, Lesley J

PY - 1992/4/15

Y1 - 1992/4/15

N2 - (1) C12H31B9ORu, M(r) = 389.3, orthorhombic, P2(1)2(1)2(1), a = 11.310 (3), b = 18.146 (11), c = 18.926 (4) angstrom, V = 3884 (3) angstrom 3, two independent molecules per asymmetric unit, Z = 8, D(x) = 1.331 Mg m-3, lambda(Mo K-alpha) = 0.71069 angstrom, mu = 0.786 mm-1, F(000) = 1600, T = 291 (1) K, R = 0.0254 for 3578 independent observed reflections. The title compound is formed by the reaction of [6-(eta-p-cymene)-6-RuB9H13] with ethanolic NaOH. A crystallographic study shows the presence of an endo-hydrogen atom at the B(7) position and B-11 NMR spectroscopy indicates this structure is retained in solution. A series of EHMO (extended Huckel molecular orbital) calculations suggests that the endo-hydrogen is a result of both the terminal ligand substitution at B(6) and the metallatropic shift of the Ru atom.

AB - (1) C12H31B9ORu, M(r) = 389.3, orthorhombic, P2(1)2(1)2(1), a = 11.310 (3), b = 18.146 (11), c = 18.926 (4) angstrom, V = 3884 (3) angstrom 3, two independent molecules per asymmetric unit, Z = 8, D(x) = 1.331 Mg m-3, lambda(Mo K-alpha) = 0.71069 angstrom, mu = 0.786 mm-1, F(000) = 1600, T = 291 (1) K, R = 0.0254 for 3578 independent observed reflections. The title compound is formed by the reaction of [6-(eta-p-cymene)-6-RuB9H13] with ethanolic NaOH. A crystallographic study shows the presence of an endo-hydrogen atom at the B(7) position and B-11 NMR spectroscopy indicates this structure is retained in solution. A series of EHMO (extended Huckel molecular orbital) calculations suggests that the endo-hydrogen is a result of both the terminal ligand substitution at B(6) and the metallatropic shift of the Ru atom.

KW - RUTHENABORANE

U2 - 10.1107/S0108270191010934

DO - 10.1107/S0108270191010934

M3 - Article

SN - 0108-2701

VL - 48

SP - 629

EP - 633

JO - Acta Crystallographica Section C: Crystal Structure Communications

JF - Acta Crystallographica Section C: Crystal Structure Communications

IS - 4

ER -

5-(η-p-Cymene)-6-ethoxy-5-ruthena-nido-decaborane(12)

Abstract

Keywords

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