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octakis(4-Methoxycarbonyl)-3,3-dimethyl-n-butyl)octasilsesquioxane

Sample Originator: Michael B. Hursthouse, Peter N. Horton, Mark E. Light, Y. Yang, P. G. Taylor, I. A. MacKinnon, Z. Liu and A. R. Bassindale.

C64H120O28Si8

InChI=1/2C32H60O14Si4/c2*1-29(2,21-25(33)40-9)13-17-47-44-50(20-16-32(7,8)24-28(36)43-12,45-48(37)18-14-30(3,4)22-26(34)41-10)46-49(38,39)19-15-31(5,6)23-27(35)42-11/h2*13-24H2,1-12H3/t2*50-/m10/s1

Identification Number:10.5258/ecrystals/61
Date Created:05 December 2001
Deposited On:21 Jan 2008 15:28
Deposited By:A.N. Admin

Depositor Comments

The synthesis of T8 silsesquioxane cages from trialkoxysilanes using tetra n-butylammonium fluoride is described. The yields are in the range 20–95%, which is a great improvement on other literature routes. This methodology enables a wide range of functionalised T8 cages to be prepared. The X-ray crystal structures of three new T8 cages, octacyclopentylsilsesquioxane, octaisobutylsilsesquioxane and octa(4-carboxymethyl-3,3-dimethylbutyl)silsesquioxane are also reported.

Data collection parameters

Chemical formulaC64 H120 O28 Si8
Crystal morphology
Crystal systemTriclinic
Space group symbolP-1
Cell length a14.3683(3)
Cell length b18.0913(4)
Cell length c18.3397(4)
Cell angle alpha106.2590(10)
Cell angle beta109.9200(10)
Cell angle gamma101.9080(10)
Data collection temperature120(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0495
R Factor (All)0.0996
Weighted R Factor (Obs)0.1000
Weighted R Factor (All)0.1162

Citation: Hursthouse, Michael B. and Horton, Peter N. and Light, Mark E. and Yang, Y. and Taylor, P. G. and MacKinnon, I. A. and Liu, Z. and Bassindale, A. R. (2001) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/61)
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Available Files

Final Result

01SRC963.CIF35k
01src963.cml27k

Validation

01SRC963_checkcif.htm10k

Refinement

01src963.RES24k
01src963_xl.lst112k

Solution

01src963.PRP4k

Processing

01SRC963.htm6k
01src963.HKL1039k

Other Files

01SRC963.doc200k
01SRC963_ellipsoid.gif31k
01src963.mol15k

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