Crystallography Open Database

Information card for entry 4081959

4081958 << 4081959 >> 4081960

Preview

Coordinates	4081959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H60 N2 O Zr
Calculated formula	C38 H60 N2 O Zr
SMILES	[Zr]1(Oc2c(cccc2C(C)(C)C)C(C)(C)C)([N](=C2C(N1c1c(cccc1C(C)C)C(C)C)=CCCC2)CCCC)(C)C
Title of publication	Preparation of New Olefin Polymerization Precatalysts by Facile Derivatization of Imino‒Enamido ZrMe3and HfMe3Complexes
Authors of publication	Klosin, Jerzy; Fontaine, Philip P.; Figueroa, Ruth; McCann, Scott D.; Mort, Darrek
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	21
Pages of publication	6488
a	24.9084 ± 0.0007 Å
b	17.3593 ± 0.0005 Å
c	16.8788 ± 0.0005 Å
α	90°
β	97.595 ± 0.002°
γ	90°
Cell volume	7234.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0373
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
178708 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/19.	4081959.cif
169182	2015-10-18	cif/4: Fixing Z values and formulae	4081959.cif
91819	2013-12-13	cif/ Adding structures of 4081956, 4081957, 4081958, 4081959, 4081960, 4081961, 4081962, 4081963 via cif-deposit CGI script.	4081959.cif