Crystallography Open Database

Information card for entry 4113187

Preview

Coordinates	4113187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H46 Cl6 N4 O2 Zr2
Calculated formula	C37 H46 Cl6 N4 O2 Zr2
SMILES	[Zr]12([Cl][Zr]3([Cl]1)(Cl)([O]1CCCC1)N(CCN3c1ccccc1)c1ccccc1)(Cl)([O]1CCCC1)N(CCN2c1ccccc1)c1ccccc1.ClCCl
Title of publication	Chelate-Controlled Synthesis of Racemic ansa-Zirconocenes
Authors of publication	Matthew D. LoCoco; Xingwang Zhang; Richard F. Jordan
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	15231 - 15244
a	15.6127 ± 0.0008 Å
b	23.0208 ± 0.0011 Å
c	24.1039 ± 0.0012 Å
α	90°
β	105.807 ± 0.001°
γ	90°
Cell volume	8335.7 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
178902 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31.	4113187.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113187.cif
65608	2012-09-05	cif/ Adding structures of 4113187 via cif-deposit CGI script.	4113187.cif