Crystallography Open Database

Information card for entry 4115561

Preview

Coordinates	4115561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33.5 H32 Cl3 N Si Zr
Calculated formula	C33 H31 Cl2 N Si Zr
SMILES	[Zr]123456789(Cl)(Cl)[c]%10%11[c]4(n(c(c%10)C)c4ccccc4)[cH]3[c]2([c]1%11[Si](C)(C)[c]15[c]6([cH]7[c]28[c]91cccc2c1ccccc1)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	13.7403 ± 0.0002 Å
b	17.3226 ± 0.0002 Å
c	26.3308 ± 0.0003 Å
α	90°
β	91.647 ± 0.0002°
γ	90°
Cell volume	6264.61 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	1.162
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115561.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115561.cif
69116	2012-12-02	cif/ Adding structures of 4115561 via cif-deposit CGI script.	4115561.cif