Crystallography Open Database

Information card for entry 1546991

Preview

Coordinates	1546991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H47 Cl N2 Pd
Calculated formula	C41 H47 Cl N2 Pd
SMILES	C12C(C3c4ccccc4C1c1ccccc31)=[N]([Pd](C)(Cl)[N]=2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
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	19.785 ± 0.008 Å
b	10.825 ± 0.002 Å
c	18.145 ± 0.005 Å
α	90°
β	107.375 ± 0.008°
γ	90°
Cell volume	3708.8 ± 1.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	0.948
Diffraction radiation probe	x-ray
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
200488 (current)	2017-09-12	cif/ Adding structures of 1546991 via cif-deposit CGI script.	1546991.cif