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Volumn 36, Issue 5, 1997, Pages 504-506

Supramolecular Complexation of 1,2-Dicarbadodecaborane(12)

Author keywords

Ab initio calculations; Boron; Carboranes; Host guest chemistry; Supramolecular chemistry

Indexed keywords


EID: 0030946699     PISSN: 05700833     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.199705041     Document Type: Article
Times cited : (101)

References (30)
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    • note
    • Kα radiation, T = 183 K, 10909 unique reflections (3052 observed, I>3.0σ(I)), 20 = 50°, refinement against F, 739 parameters, R = 0.059, wR = 0.042 (σ weights). Solution by direct methods [12]. The hydrogen atoms of the carborane were refined in the x, y, and z directions; all others were included as invariants. Crystallographic data (excluding structure factors) for the structure reported in this paper have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication no. CCDC-179-148. Copies of the data can be obtained free of charge on application to The Director, CCDC, 12 Union Road, Cambridge CB21EZ, UK (Fax: Int. code + (1223) 336-033, e-mail: deposit@chemerys.cam.ac.uk).
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    • note
    • 6h. respectively, which were constrained. The benzene was constrained so that its centroid was along a C-H vector of the carborane; the benzene plane was perpendicular to the same C-H vector. Additionally, the C-C vector of two para-carbon atoms of benzene was arbitrarily aligned with the projection of the C-C vector of the carborane onto the benzene plane.


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