Crystallography Open Database

Information card for entry 7245419

Preview

Coordinates	7245419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H60 Br2 F8 N2 Ni
Calculated formula	C74 H60 Br2 F8 N2 Ni
SMILES	Br[Ni]1(Br)[N](c2c(cc(cc2C(C)C)C(c2ccc(F)cc2)c2ccc(F)cc2)C(c2ccc(F)cc2)c2ccc(F)cc2)=C(C(=[N]1c1c(C(c2ccc(F)cc2)c2ccc(F)cc2)cc(cc1C(C)C)C(c1ccc(F)cc1)c1ccc(F)cc1)C)C
Title of publication	High molecular weight PE elastomers through 4,4-difluorobenzhydryl substitution in symmetrical α-diimino-nickel ethylene polymerization catalysts
Authors of publication	Zheng, Yuting; Jiang, Shu; Liu, Ming; Yu, Zhixin; Ma, Yanping; Solan, Gregory A.; Zhang, Wenjuan; Liang, Tongling; Sun, Wen-Hua
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	37
Pages of publication	24037 - 24049
a	10.8443 ± 0.0004 Å
b	36.4718 ± 0.0012 Å
c	16.354 ± 0.0007 Å
α	90°
β	106.635 ± 0.004°
γ	90°
Cell volume	6197.5 ± 0.4 Å³
Cell temperature	169.99 ± 0.12 K
Ambient diffraction temperature	169.99 ± 0.12 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1634
Residual factor for significantly intense reflections	0.1343
Weighted residual factors for significantly intense reflections	0.3939
Weighted residual factors for all reflections included in the refinement	0.4189
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277572 (current)	2022-09-02	cif/ Adding structures of 7245418, 7245419, 7245420 via cif-deposit CGI script.	7245419.cif