Crystallography Open Database

Information card for entry 4115560

Preview

Coordinates	4115560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H36 Cl4 S2 Si Zr
Calculated formula	C35 H36 Cl4 S2 Si Zr
SMILES	[Zr]123456789(Cl)(Cl)[cH]%10[c]2([c]5([Si]([c]24[c]3([cH]1[c]16[c]92sc(c1c1ccccc1C)C)C)(C)C)[c]18[c]7%10c(c(s1)C)c1ccccc1C)C.ClCCl
Title of publication	Chiral Ansa Metallocenes with Cp Ring-Fused to Thiophenes and Pyrroles: Syntheses, Crystal Structures, and Isotactic Polypropylene Catalysts
Authors of publication	John A. Ewen; Michael J. Elder; Robert L. Jones; Arnold L. Rheingold; Louise M. Liable-Sands; Roger D. Sommer
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	4763 - 4773
a	11.7096 ± 0.0002 Å
b	12.6751 ± 0.0002 Å
c	12.7721 ± 0.0002 Å
α	96.9974 ± 0.0007°
β	106.851 ± 0.0005°
γ	100.266 ± 0.0003°
Cell volume	1754.64 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1926
Weighted residual factors for all reflections included in the refinement	0.2026
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
178926 (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 4/11/55.	4115560.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115560.cif
69115	2012-12-02	cif/ Adding structures of 4115560 via cif-deposit CGI script.	4115560.cif