Crystallography Open Database

Information card for entry 4113108

Preview

Coordinates	4113108.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(S,S)-[CH2CH2(Indnyl)2]ZrCl2
Formula	C20 H16 Cl2 Zr
Calculated formula	C20 H16 Cl2 Zr
SMILES	[cH]12[cH]3[c]45[c]6(cccc4)[c]41CC[c]17[cH]8[cH]9[c]%10%11cccc[c]1%10[Zr]23564789%11(Cl)Cl
Title of publication	Enantioselective Synthesis of ansa-Zirconocenes
Authors of publication	Matthew D. LoCoco; Richard F. Jordan
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13918 - 13919
a	7.1767 ± 0.0012 Å
b	13.512 ± 0.002 Å
c	16.907 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1639.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0248
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.0524
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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.	4113108.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113108.cif
65529	2012-09-05	cif/ Adding structures of 4113108 via cif-deposit CGI script.	4113108.cif