Crystallography Open Database

Information card for entry 1549868

Preview

Coordinates	1549868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Cl N3 O2 Pd
Calculated formula	C20 H20 Cl N3 O2 Pd
SMILES	[Pd]12(N(c3c(cccc3)C3=[N]2[C@H](CO3)C)c2c(C3=[N]1[C@H](CO3)C)cccc2)Cl
Title of publication	Polymerization of 1-chloro-2-phenylacetylene by cationic monoanionic tridentate (S,S)-bis(oxazolinylphenyl)amido-ligated palladium catalysts: is it a coordination‒insertion mechanism?
Authors of publication	Wu, Xiaolu; Yang, Zhi; Yan, Xinwen; Zhang, Pengfei; Wang, Lin; Guo, Ge; Dong, Yuping; Li, Xiaofang
Journal of publication	Polymer Chemistry
Year of publication	2018
Journal volume	9
Journal issue	39
Pages of publication	4856
a	10.7684 ± 0.0011 Å
b	9.0383 ± 0.0009 Å
c	10.859 ± 0.0011 Å
α	90°
β	118.567 ± 0.003°
γ	90°
Cell volume	928.22 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
230959 (current)	2019-11-17	cif/ Updating files of 1549868 Original log message: Adding full bibliography for 1549868.cif.	1549868.cif
210287	2018-09-01	cif/ Adding structures of 1549868 via cif-deposit CGI script.	1549868.cif