Crystallography Open Database

Information card for entry 4111810

Preview

Coordinates	4111810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H62 O Si4 Zr
Calculated formula	C54 H62 O Si4 Zr
SMILES	[Zr]123456789([O]%10CCCC%10)([CH]%10=[CH]1[CH]2=[CH]3C14[C]5%10=C([Si](C)(C)c2ccccc2)C=C1[Si](C)(C)c1ccccc1)[c]1([Si](C)(C)c2ccccc2)[cH]6[c]7([Si](C)(C)c2ccccc2)[c]28[c]91cccc2
Title of publication	Ligand-Induced Haptotropic Rearrangements in Bis(indenyl)zirconium Sandwich Complexes
Authors of publication	Christopher A. Bradley; Emil Lobkovsky; Ivan Keresztes; Paul J. Chirik
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	10291 - 10304
a	12.7495 ± 0.001 Å
b	12.9326 ± 0.001 Å
c	17.4158 ± 0.0013 Å
α	87.677 ± 0.002°
β	70.785 ± 0.002°
γ	64.14 ± 0.002°
Cell volume	2422.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178889 (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 4/11/18.	4111810.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111810.cif
63422	2012-08-01	cif/ Adding structures of 4111810 via cif-deposit CGI script.	4111810.cif