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Short Note

Crystal Structure of 9-Dibenzylsulfide-7,8-dicarba-nido-undecaborane 9-Bn2S-7,8-C2B9H11

A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 Vavilov Str., 119991 Moscow, Russia
Higher Chemical College at the Russian Academy of Sciences, D.I. Mendeleev Russian Chemical Technological University, 9 Miusskaya Sq., 125047 Moscow, Russia
Basic Department of Chemistry of Innovative Materials and Technologies, G.V. Plekhanov Russian University of Economics, 36 Stremyannyi Line, 117997 Moscow, Russia
Author to whom correspondence should be addressed.
Academic Editor: Kristof Van Hecke
Molbank 2021, 2021(2), M1230;
Received: 15 May 2021 / Revised: 28 May 2021 / Accepted: 2 June 2021 / Published: 7 June 2021
(This article belongs to the Section Structure Determination)
The crystal structure of 9-dibenzylsulfide-7,8-dicarba-nido-undecaborane 9-Bn2S-7,8-C2B9H11 was determined by a single-crystal X-ray diffraction. One of the benzyl groups is located above the open face of the carborane cage with a short H···H distance (2.29 and 2.71 Å for two symmetrically independent molecules) between the BHB-bridging hydrogen atom of the carborane fragment and the ortho-CH group of the aromatic ring. Topological analysis has revealed the existence of a critical bond point with a calculated energy of −0.8 kcal/mol in accordance with an X-ray diffraction molecular geometry. The crystal packing analysis revealed that this benzyl group is also involved in π-stacking interactions, while another benzyl group participates in numerous weak H···π, H···H and van der Waals interactions. View Full-Text
Keywords: nido-carborane; sulfonium derivatives; single-crystal X-ray diffraction; quantum-chemical calculations nido-carborane; sulfonium derivatives; single-crystal X-ray diffraction; quantum-chemical calculations
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MDPI and ACS Style

Anufriev, S.A.; Anisimov, A.A.; Sivaev, I.B.; Bregadze, V.I. Crystal Structure of 9-Dibenzylsulfide-7,8-dicarba-nido-undecaborane 9-Bn2S-7,8-C2B9H11. Molbank 2021, 2021, M1230.

AMA Style

Anufriev SA, Anisimov AA, Sivaev IB, Bregadze VI. Crystal Structure of 9-Dibenzylsulfide-7,8-dicarba-nido-undecaborane 9-Bn2S-7,8-C2B9H11. Molbank. 2021; 2021(2):M1230.

Chicago/Turabian Style

Anufriev, Sergey A.; Anisimov, Alexei A.; Sivaev, Igor B.; Bregadze, Vladimir I. 2021. "Crystal Structure of 9-Dibenzylsulfide-7,8-dicarba-nido-undecaborane 9-Bn2S-7,8-C2B9H11" Molbank 2021, no. 2: M1230.

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