Crystallography Open Database

Information card for entry 4104131

Preview

Coordinates	4104131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H50 Zr
Calculated formula	C51 H50 Zr
Title of publication	Mesityl Alkyne Substituents for Control of Regiochemistry and Reversibility in Zirconocene Couplings: New Synthetic Strategies for Unsymmetrical Zirconacyclopentadienes and Conjugated Polymers
Authors of publication	Adam D. Miller; John F. Tannaci; Samuel A. Johnson; Hyuk Lee; Jennifer L. McBee; T. Don Tilley
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	4917 - 4927
a	8.341 ± 0.0002 Å
b	17.2024 ± 0.0004 Å
c	27.0985 ± 0.0006 Å
α	90°
β	91.702 ± 0.001°
γ	90°
Cell volume	3886.52 ± 0.16 Å³
Cell temperature	127.2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for all reflections included in the refinement	0.045
Goodness-of-fit parameter for all reflections included in the refinement	1.4
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4104131.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104131.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104131.cif
28640	2011-10-31	../uploads/cif-deposit/cod/cif Adding structures of 4104131 via cif-deposit CGI script.	4104131.cif