Crystallography Open Database

Information card for entry 4115558

Preview

Coordinates	4115558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 Cl2 N2 Si Zr
Calculated formula	C30 H28 Cl2 N2 Si Zr
SMILES	[Zr]123456789(Cl)(Cl)[c]%10%11[c]4(n(cc%10)c4ccccc4)[cH]3[c]2([c]1%11[Si]([c]16[c]25[c]9(n(cc2)c2ccccc2)[cH]8[c]71C)(C)C)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	12.7198 ± 0.0002 Å
b	12.7198 ± 0.0002 Å
c	34.1068 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5518.25 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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.	4115558.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115558.cif
69113	2012-12-02	cif/ Adding structures of 4115558 via cif-deposit CGI script.	4115558.cif