Crystallography Open Database

Information card for entry 4113189

Preview

Coordinates	4113189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C106 H102 N4 Si2 Zr2
Calculated formula	C106 H102 N4 Si2 Zr2
SMILES	[cH]12[c]3([c]45[c]67ccc8c([c]16[Zr]169%102357([c]2([c]1([cH]6[c]19[c]%102ccc2c1cccc2)C)[Si]4(C)C)(N(C)c1ccccc1)N(C)c1ccccc1)cccc8)C.c1ccccc1.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	43.912 ± 0.007 Å
b	16.786 ± 0.003 Å
c	11.467 ± 0.002 Å
α	90°
β	96.99 ± 0.02°
γ	90°
Cell volume	8390 ± 3 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	5
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	0.0792
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.167
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.	4113189.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113189.cif
65610	2012-09-05	cif/ Adding structures of 4113189 via cif-deposit CGI script.	4113189.cif