Crystallography Open Database

Information card for entry 4077688

Preview

Coordinates	4077688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H75 B F15 N O13 Si8
Calculated formula	C61 H75 B F15 N O13 Si8
SMILES	[Si]12(O[B](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O2)(O[Si](O3)(O[Si](O4)(O1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1.[NH+](c1ccccc1)(C)C
Title of publication	Silica-Grafted Borato Cocatalysts for Olefin Polymerization Modeled by Silsesquioxane−Borato Complexes
Authors of publication	Duchateau, Robbert; van Santen, Rutger A.; Yap, G. P. A.
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	5
Pages of publication	809
a	17.05 ± 0.003 Å
b	20.919 ± 0.004 Å
c	20.046 ± 0.004 Å
α	90°
β	90.975 ± 0.004°
γ	90°
Cell volume	7149 ± 2 Å³
Cell temperature	238 ± 2 K
Ambient diffraction temperature	238 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178665 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/76.	4077688.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077688.cif
54669	2012-04-28	cif/ Adding structures of 4077687, 4077688 via cif-deposit CGI script.	4077688.cif