Crystallography Open Database

Information card for entry 4075421

Preview

Coordinates	4075421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 Cl2 Zr
Calculated formula	C22 H26 Cl2 Zr
SMILES	[Zr]12345678(Cl)(Cl)([cH]9[c]1([cH]2[cH]3[c]49C(=C)C)C(=C)C)[cH]1[c]8([cH]7[cH]6[c]51C(=C)C)C(=C)C
Title of publication	[2+2]-Cycloaddition and Subsequentmeso/racansa-Metallocene Interconversion by Photolysis of a Bis(1,3-dialkenylcyclopentadienyl)zirconium Complex
Authors of publication	Paradies, Jan; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	16
Pages of publication	3920
a	11.92 ± 0.001 Å
b	13.579 ± 0.001 Å
c	13.236 ± 0.001 Å
α	90°
β	101.85 ± 0.01°
γ	90°
Cell volume	2096.7 ± 0.3 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	4
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	0.04
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
178643 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/54.	4075421.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075421.cif
49231	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075421 via cif-deposit CGI script.	4075421.cif