Crystallography Open Database

Information card for entry 4114000

Preview

Coordinates	4114000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H36 B F15 O Zr
Calculated formula	C44 H36 B F15 O Zr
SMILES	[Zr]12345678(Oc9c(cc(cc9C(C)(C)C)C)C(C)(C)C)([cH]9[cH]1[cH]4[cH]3[cH]29)[cH]1[cH]6[cH]7[cH]8[cH]51.Fc1c(c(F)c(F)c(F)c1F)[B-](C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Bulky Aluminum Alkyl Scavengers in Olefin Polymerization with Group 4 Catalysts
Authors of publication	Russell A. Stapleton; Brandon R. Galan; Scott Collins; Richard S. Simons; Jered C. Garrison; Wiley J. Youngs
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	9246 - 9247
a	10.9075 ± 0.0005 Å
b	30.7926 ± 0.0015 Å
c	11.7696 ± 0.0006 Å
α	90°
β	97.804 ± 0.001°
γ	90°
Cell volume	3916.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
178911 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/40.	4114000.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114000.cif
67278	2012-09-20	cif/ Adding structures of 4114000 via cif-deposit CGI script.	4114000.cif