Crystallography Open Database

Information card for entry 4514199

Preview

Coordinates	4514199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H38 Hf N2
Calculated formula	C32 H38 Hf N2
SMILES	[Hf]12([n]3c(c4c2ccc2ccccc42)cccc3C(N1c1c(cccc1C(C)C)C(C)C)(C)C)(C)C
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	9.6947 ± 0.0004 Å
b	12.8143 ± 0.0005 Å
c	22.3108 ± 0.0009 Å
α	91.516 ± 0.002°
β	95.983 ± 0.002°
γ	93.882 ± 0.002°
Cell volume	2748.7 ± 0.19 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	0.041
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0598
Weighted residual factors for all reflections included in the refinement	0.0635
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4514199.cif
200936	2017-09-16	cif/ Adding structures of 4514199 via cif-deposit CGI script.	4514199.cif