Crystallography Open Database

Information card for entry 4113191

Preview

Coordinates	4113191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H42 N2 Si Zr
Calculated formula	C44 H42 N2 Si Zr
SMILES	[Zr]123456789([c]%10([Si](C)(C)[c]%115[c]6([cH]7[c]58[c]9%11ccc6c5cccc6)C)[c]1([cH]2[c]13c2ccccc2cc[c]4%101)C)(N(C)c1ccccc1)N(C)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	21.165 ± 0.008 Å
b	15.453 ± 0.004 Å
c	11.026 ± 0.003 Å
α	90°
β	99.97 ± 0.03°
γ	90°
Cell volume	3551.7 ± 1.9 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.0865
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for all reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections	1.1
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4113191.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113191.cif
65612	2012-09-05	cif/ Adding structures of 4113191 via cif-deposit CGI script.	4113191.cif