Crystallography Open Database

Information card for entry 1505126

Preview

Coordinates	1505126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H54 Hf N2
Calculated formula	C45 H54 Hf N2
SMILES	[Hf]12(N(Cc3[n]1c(ccc3)c1ccccc21)c1c(cc(cc1[C@H](c1ccc(cc1)C(C)(C)C)C)C)[C@H](c1ccc(cc1)C(C)(C)C)C)(C)C.[Hf]12(N(Cc3[n]1c(ccc3)c1ccccc21)c1c(cc(cc1[C@@H](c1ccc(cc1)C(C)(C)C)C)C)[C@@H](c1ccc(cc1)C(C)(C)C)C)(C)C
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	11.0552 ± 0.0012 Å
b	12.727 ± 0.0015 Å
c	14.9106 ± 0.0017 Å
α	84.318 ± 0.006°
β	83.423 ± 0.006°
γ	68.015 ± 0.005°
Cell volume	1929 ± 0.4 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	0.0393
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	1505126.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505126.cif
45365	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505126 via cif-deposit CGI script.	1505126.cif