Crystallography Open Database

Information card for entry 4113215

Preview

Coordinates	4113215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H37 B Cl F20 N Zr
Calculated formula	C52 H37 B Cl F20 N Zr
SMILES	[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(C)#[N][Zr]123456789(c%10ccccc%10[Cl]9)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
Title of publication	Structures and Reactivity of Zr(IV) Chlorobenzene Complexes
Authors of publication	Fan Wu; Aswini K. Dash; Richard F. Jordan
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	15360 - 15361
a	10.892 ± 0.002 Å
b	13.812 ± 0.003 Å
c	32.591 ± 0.006 Å
α	78.354 ± 0.003°
β	82.377 ± 0.003°
γ	83.618 ± 0.003°
Cell volume	4741.6 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.19
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
178903 (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 4/11/32.	4113215.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113215.cif
65637	2012-09-05	cif/ Adding structures of 4113215 via cif-deposit CGI script.	4113215.cif