Crystallography Open Database

Information card for entry 7222467

Preview

Coordinates	7222467.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H66 Cl6 Si2 Zr2
Calculated formula	C42 H66 Cl6 Si2 Zr2
SMILES	[c]12([c]34[c]5([c]6([c]1(C)[Zr]12456([Cl][Zr]2456([c]7([c]2([c]4([c]26c(c(c(c([c]572)C)C)C)C)C)C)[Si](C)(C)CCCC)(Cl)(Cl)[Cl]1)(Cl)Cl)C)c(c(c(c3C)C)C)C)[Si](C)(C)CCCC
Title of publication	Synthesis and characterisation of permethylindenyl zirconium complexes and their use in ethylene polymerisation
Authors of publication	Buffet, Jean-Charles; Arnold, Thomas; Turner, Zoe; Angpanitcharoen, Phakpoom; OHare, Dermot
Journal of publication	RSC Adv.
Year of publication	2015
a	9.5271 ± 0.0001 Å
b	11.1274 ± 0.0001 Å
c	11.3616 ± 0.0001 Å
α	78.165 ± 0.001°
β	87.34 ± 0.001°
γ	77.902 ± 0.001°
Cell volume	1152.67 ± 0.02 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
161208 (current)	2015-10-09	cif/ Adding structures of 7222465, 7222466, 7222467 via cif-deposit CGI script.	7222467.cif