Crystallography Open Database

Information card for entry 4514196

Preview

Coordinates	4514196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H52 Hf N2
Calculated formula	C39 H52 Hf N2
SMILES	[Hf]12(N(Cc3[n]1c(ccc3)c1ccccc21)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C.Cc1ccccc1
Title of publication	Combined Experimental and Theoretical Approach for Living and Isoselective Propylene Polymerization
Authors of publication	Domski, Gregory J.; Eagan, James M.; De Rosa, Claudio; Di Girolamo, Rocco; LaPointe, Anne M.; Lobkovsky, Emil B.; Talarico, Giovanni; Coates, Geoffrey W.
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	10
Pages of publication	6930
a	9.1605 ± 0.0004 Å
b	12.4145 ± 0.0005 Å
c	15.8667 ± 0.0007 Å
α	91.003 ± 0.002°
β	105.64 ± 0.002°
γ	97.611 ± 0.002°
Cell volume	1719.61 ± 0.13 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.0257
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0526
Weighted residual factors for all reflections included in the refinement	0.0534
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
202648 (current)	2017-11-07	cif/ Updating files of 4514196, 4514197, 4514198, 4514199, 4514200 Original log message: Adding full bibliography for 4514196--4514200.cif.	4514196.cif
200933	2017-09-16	cif/ Adding structures of 4514196 via cif-deposit CGI script.	4514196.cif