Crystallography Open Database

Information card for entry 1546990

Preview

Coordinates	1546990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H62 B F24 N3 Pd
Calculated formula	C75 H62 B F24 N3 Pd
SMILES	[Pd]1([N](=C2C(=[N]1c1c(cccc1C(C)C)C(C)C)C1c3c(C2c2c1cccc2)cccc3)c1c(cccc1C(C)C)C(C)C)([N]#CC)C.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
Title of publication	Precision Synthesis of Ethylene and Polar Monomer Copolymers by Palladium-Catalyzed Living Coordination Copolymerization
Authors of publication	Zhong, Shuhuang; Tan, Yingxin; Zhong, Liu; Gao, Jie; Liao, Heng; Jiang, Long; Gao, Haiyang; Wu, Qing
Journal of publication	Macromolecules
Year of publication	2017
Journal volume	50
Journal issue	15
Pages of publication	5661
a	12.8041 ± 0.0003 Å
b	16.33 ± 0.0003 Å
c	17.5886 ± 0.0004 Å
α	83.648 ± 0.002°
β	84.794 ± 0.002°
γ	86.404 ± 0.002°
Cell volume	3634.8 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
200487 (current)	2017-09-12	cif/ Adding structures of 1546990 via cif-deposit CGI script.	1546990.cif