Crystallography Open Database

Information card for entry 4113340

Preview

Coordinates	4113340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H38 Zr
Calculated formula	C30 H38 Zr
SMILES	[Zr]123456789%10%11%12([c]%13([cH]1[c]2([c]13[c]4%13cccc1)C(C)C)C(C)C)[c]12[c]%11([cH]%12[c]6([c]51[cH]%10[cH]9[cH]8[cH]72)C(C)C)C(C)C
Title of publication	Zirconium Sandwich Complexes with η9 Indenyl Ligands: Well-Defined Precursors for Zirconocene-Mediated Coupling Reactions
Authors of publication	Christopher A. Bradley; Ivan Keresztes; Emil Lobkovsky; Victor G. Young; Paul J. Chirik
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	16937 - 16950
a	10.8131 ± 0.0006 Å
b	13.2683 ± 0.0007 Å
c	17.2953 ± 0.0009 Å
α	90°
β	94.115 ± 0.001°
γ	90°
Cell volume	2475 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
178904 (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 4/11/33.	4113340.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113340.cif
65880	2012-09-06	cif/ Adding structures of 4113340 via cif-deposit CGI script.	4113340.cif