Crystallography Open Database

Information card for entry 4115559

Preview

Coordinates	4115559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30 Cl2 S2 Si Zr
Calculated formula	C32 H30 Cl2 S2 Si Zr
SMILES	[Zr]123456789(Cl)(Cl)[cH]%10[c]1([c]2([Si](C)([c]17[c]6([cH]5[c]28c(c(s[c]912)C)c1ccccc1)C)C)[c]14[c]3%10c(c(s1)C)c1ccccc1)C
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	9.5183 ± 0.0002 Å
b	35.7383 ± 0.0003 Å
c	8.8314 ± 0.0002 Å
α	90°
β	91.6932 ± 0.0011°
γ	90°
Cell volume	3002.85 ± 0.1 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	6
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	0.1318
Residual factor for significantly intense reflections	0.0985
Weighted residual factors for significantly intense reflections	0.2486
Weighted residual factors for all reflections included in the refinement	0.2727
Goodness-of-fit parameter for all reflections included in the refinement	1.808
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.	4115559.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115559.cif
69114	2012-12-02	cif/ Adding structures of 4115559 via cif-deposit CGI script.	4115559.cif