Crystallography Open Database

Information card for entry 4514198

Preview

Coordinates	4514198.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	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	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	173.15 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	0.019
Residual factor for significantly intense reflections	0.0166
Weighted residual factors for significantly intense reflections	0.0417
Weighted residual factors for all reflections included in the refinement	0.043
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	4514198.cif
200935	2017-09-16	cif/ Adding structures of 4514198 via cif-deposit CGI script.	4514198.cif