Crystallography Open Database

Information card for entry 4132928

Preview

Coordinates	4132928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92.42 H96.49 O3 Zr
Calculated formula	C92.422 H96.493 O3 Zr
Title of publication	Oxidative Coupling with Zr(IV) Supported by a Noninnocent Anthracene-Based Ligand: Application to the Catalytic Cotrimerization of Alkynes and Nitriles to Pyrimidines.
Authors of publication	Low, Choon Heng; Rosenberg, Jeffrey N.; Lopez, Marco A.; Agapie, Theodor
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	38
Pages of publication	11906 - 11910
a	12.35 ± 0.002 Å
b	12.845 ± 0.002 Å
c	27.404 ± 0.004 Å
α	78.961 ± 0.007°
β	80.374 ± 0.005°
γ	63.052 ± 0.012°
Cell volume	3787.4 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.1768
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
242789 (current)	2019-11-26	cif/ Adding structures of 4132926, 4132927, 4132928 via cif-deposit CGI script.	4132928.cif