Crystallography Open Database

Information card for entry 4113194

Preview

Coordinates	4113194.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	rac-[Me2Si(indenyl)2]Zr{PhN(CH2)3NPh}
Formula	C42 H42 N2 Si Zr
Calculated formula	C42 H42 N2 Si Zr
SMILES	c1(ccccc1)N1CCCN(c2ccccc2)[Zr]23456789%101[cH]1[cH]2[c]23cccc[c]42[c]51[Si]([c]1%10[cH]6[cH]7[c]28[c]91cccc2)(C)C.Cc1ccccc1
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	11.972 ± 0.002 Å
b	19.648 ± 0.004 Å
c	15.091 ± 0.003 Å
α	90°
β	109.265 ± 0.003°
γ	90°
Cell volume	3351 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0464
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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.	4113194.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113194.cif
65615	2012-09-05	cif/ Adding structures of 4113194 via cif-deposit CGI script.	4113194.cif