Crystallography Open Database

Information card for entry 1505127

Preview

Coordinates	1505127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H40 Hf N2
Calculated formula	C33 H40 Hf N2
SMILES	[Hf]12(N(Cc3[n]1c(ccc3)c1ccccc21)c1c(cccc1C(C)C)C(C)C)(C)C.Cc1ccccc1
Title of publication	Polymerization of α-Olefins with Pyridylamidohafnium Catalysts: Living Behavior and Unexpected Isoselectivity from aCs-Symmetric Catalyst Precursor
Authors of publication	Domski, Gregory J.; Lobkovsky, Emil B.; Coates, Geoffrey W.
Journal of publication	Macromolecules
Year of publication	2007
Journal volume	40
Journal issue	9
Pages of publication	3510
a	11.0762 ± 0.0007 Å
b	11.953 ± 0.0008 Å
c	12.8362 ± 0.0009 Å
α	79.555 ± 0.003°
β	66.82 ± 0.003°
γ	67.872 ± 0.003°
Cell volume	1446.09 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0296
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0541
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505127.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505127.cif
45366	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505127 via cif-deposit CGI script.	1505127.cif