Crystallography Open Database

Information card for entry 1546989

Preview

Coordinates	1546989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H65 B F24 N2 O2 Pd
Calculated formula	C77 H65 B F24 N2 O2 Pd
SMILES	[Pd]12([N](=C3C(=[N]1c1c(cccc1C(C)C)C(C)C)C1c4c(C3c3c1cccc3)cccc4)c1c(cccc1C(C)C)C(C)C)[O]=C(OC)CCC2.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(cc(c1)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	12.3168 ± 0.0003 Å
b	32.5315 ± 0.0007 Å
c	19.0366 ± 0.0004 Å
α	90°
β	101.275 ± 0.002°
γ	90°
Cell volume	7480.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0723
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
200486 (current)	2017-09-12	cif/ Adding structures of 1546989 via cif-deposit CGI script.	1546989.cif