Crystallography Open Database

Information card for entry 4087667

Preview

Coordinates	4087667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88.34 H106 B F20 N2 O5.5 Zr
Calculated formula	C88.3315 H105.996 B F20 N2 O5.5 Zr
Title of publication	Mechanistic Insights on the Controlled Switch from Oligomerization to Polymerization of 1-Hexene Catalyzed by an NHC-Zirconium Complex
Authors of publication	Despagnet-Ayoub, Emmanuelle; Takase, Michael K.; Henling, Lawrence M.; Labinger, Jay A.; Bercaw, John E.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4707
a	12.4145 ± 0.0009 Å
b	18.8131 ± 0.0012 Å
c	21.1906 ± 0.0015 Å
α	110.41 ± 0.002°
β	103.088 ± 0.003°
γ	103.45 ± 0.002°
Cell volume	4246.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
236908 (current)	2019-11-24	cif/ Adding structures of 4087667, 4087668 via cif-deposit CGI script.	4087667.cif