Crystallography Open Database

Information card for entry 4113196

Preview

Coordinates	4113196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H32 Cl2 N2 O2 Zr
Calculated formula	C23 H32 Cl2 N2 O2 Zr
SMILES	[Zr]1(Cl)(Cl)([O]2CCCC2)([O]2CCCC2)N(CCCN1c1ccccc1)c1ccccc1
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	24.9766 ± 0.0011 Å
b	24.9766 ± 0.0011 Å
c	7.8479 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4895.8 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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.	4113196.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113196.cif
65617	2012-09-05	cif/ Adding structures of 4113196 via cif-deposit CGI script.	4113196.cif