Crystallography Open Database

Information card for entry 4518510

Preview

Coordinates	4518510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H42 Hf N2
Calculated formula	C30 H42 Hf N2
SMILES	[Hf]1([n]2ccccc2C(N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1)C(C)C)(C)(C)C
Title of publication	Surface vs Homogeneous Organo-Hafnium Catalyst Ion-Pairing and Ligand Effects on Ethylene Homo- and Copolymerizations
Authors of publication	Zhang, Jialong; Mason, Alexander H.; Motta, Alessandro; Cesar, Laryssa G.; Kratish, Yosi; Lohr, Tracy L.; Miller, Jeffrey T.; Gao, Yanshan; Marks, Tobin J.
Journal of publication	ACS Catalysis
Year of publication	2021
Pages of publication	3239 - 3250
a	17.2803 ± 0.0012 Å
b	9.5964 ± 0.0006 Å
c	33.993 ± 0.002 Å
α	90°
β	90.416 ± 0.004°
γ	90°
Cell volume	5636.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.82 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1411
Residual factor for significantly intense reflections	0.0949
Weighted residual factors for significantly intense reflections	0.2218
Weighted residual factors for all reflections included in the refinement	0.2365
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
262312 (current)	2021-02-28	cif/ Adding structures of 4518510 via cif-deposit CGI script.	4518510.cif