Crystallography Open Database

Information card for entry 4064843

Preview

Coordinates	4064843.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H49 Hf N3
Calculated formula	C42 H49 Hf N3
SMILES	[Hf]1(N(C2=CC=CC=CC2=[N]1N(C)C)c1c(cccc1C(C)C)C(C)C)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
Title of publication	Aminotroponiminato Hafnium and Zirconium Complexes: Synthesis and Ethylene/1-Octene Copolymerization Study
Authors of publication	Szuromi, Endre; Klosin, Jerzy; Abboud, Khalil A.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	17
Pages of publication	4589
a	11.1396 ± 0.0013 Å
b	20.12 ± 0.002 Å
c	17.133 ± 0.002 Å
α	90°
β	94.594 ± 0.002°
γ	90°
Cell volume	3827.7 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoK\α
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178542 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/48.	4064843.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064843.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064843.cif
33062	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064840, 4064841, 4064842, 4064843, 4064844 via cif-deposit CGI script.	4064843.cif