Crystallography Open Database

Information card for entry 4113192

Preview

Coordinates	4113192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H40 N2 Si Zr
Calculated formula	C44 H40 N2 Si Zr
SMILES	[Zr]123456789%10(N(CCN1c1ccccc1)c1ccccc1)[c]1([cH]5[c]54[c]3([c]21[Si]([c]17[c]6([cH]%10[c]29[c]81ccc1ccccc21)C)(C)C)ccc1ccccc51)C
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	12.8839 ± 0.0009 Å
b	14.7635 ± 0.0009 Å
c	17.5727 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3342.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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.	4113192.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113192.cif
65613	2012-09-05	cif/ Adding structures of 4113192 via cif-deposit CGI script.	4113192.cif