Crystallography Open Database

Information card for entry 4113188

Preview

Coordinates	4113188.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cp2]Zr{PhN(CH2)3NPh}
Formula	C25 H26 N2 Zr
Calculated formula	C25 H26 N2 Zr
SMILES	C1CCN(c2ccccc2)[Zr]23456789([cH]%10[cH]2[cH]3[cH]4[cH]5%10)([cH]2[cH]9[cH]8[cH]7[cH]62)N1c1ccccc1
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	17.627 ± 0.003 Å
b	7.7849 ± 0.0012 Å
c	14.749 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2023.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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.	4113188.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113188.cif
65609	2012-09-05	cif/ Adding structures of 4113188 via cif-deposit CGI script.	4113188.cif