Crystallography Open Database

Information card for entry 8000154

Preview

Coordinates	8000154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H56 N2 Zr
Calculated formula	C53 H56 N2 Zr
SMILES	C1(CN(c2c(cccc2C)C)[Zr](Cc2ccccc2)(Cc2ccccc2)(Cc2ccccc2)[N]=1c1c(cccc1C)C)Cc1ccccc1.c1(ccccc1)C
Title of publication	Benzylation of α-Diimine Ligands Bound to Zirconium and Hafnium. A New Convenient Route to Olefin Polymerization Catalysts
Authors of publication	Mashima, Kazushi; Ohnishi, Ryuji; Yamagata, Tsuneaki; Tsurugi, Hayato
Journal of publication	Chemistry Letters
Year of publication	2007
Journal volume	36
Journal issue	12
Pages of publication	1420
a	11.0235 ± 0.0007 Å
b	12.4819 ± 0.0008 Å
c	16.7108 ± 0.0012 Å
α	97.217 ± 0.002°
β	97.205 ± 0.002°
γ	108.524 ± 0.002°
Cell volume	2129.2 ± 0.2 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1098
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.1714
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8000154.cif
171447	2015-12-11	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with placeholder values from multiple entries.	8000154.cif
94297	2014-01-22	cif/ Adding structures of 8000154 via cif-deposit CGI script.	8000154.cif