Crystallography Open Database

Information card for entry 4113195

Preview

Coordinates	4113195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 Cl2 N2 O2 Zr
Calculated formula	C22 H32 Cl2 N2 O2 Zr
SMILES	Cl[Zr](N(c1ccccc1)C)(N(c1ccccc1)C)(Cl)([O]1CCCC1)[O]1CCCC1
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	31.469 ± 0.006 Å
b	10.855 ± 0.002 Å
c	14.079 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4809.3 ± 1.9 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.023
Weighted residual factors for all reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections	1.065
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	4113195.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113195.cif
65616	2012-09-05	cif/ Adding structures of 4113195 via cif-deposit CGI script.	4113195.cif