Crystallography Open Database

Information card for entry 4105275

Preview

Coordinates	4105275.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H22 B F15 Fe Zr
Calculated formula	C39 H22 B F15 Fe Zr
SMILES	[Zr]12345678([c]9%10[Fe]%11%12%13%14%15%16%17([cH]%18[cH]%14[cH]%15[cH]%16[cH]%13%18)[cH]%10[cH]%11[cH]%17[cH]9%12)([cH]9[cH]2[cH]7[cH]1[cH]49)[cH]1[cH]3[cH]5[cH]6[cH]81.Fc1c(c(F)c(F)c(c1F)F)[B-](c1c(F)c(F)c(c(F)c1F)F)(c1c(F)c(c(c(c1F)F)F)F)C
Title of publication	Stabilizing Zr and Ti Cations by Interaction With a Ferrocenyl Fragment
Authors of publication	Alberto Ramos; Edwin Otten; Douglas W. Stephan
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	15610 - 15611
a	13.177 ± 0.0011 Å
b	15.864 ± 0.0014 Å
c	16.2706 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3401.2 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0395
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
178798 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/52.	4105275.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105275.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105275.cif
30469	2011-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4105275 via cif-deposit CGI script.	4105275.cif