Crystallography Open Database

Information card for entry 1552839

Preview

Coordinates	1552839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 Cl2 O6 P Pd S2
Calculated formula	C30 H33 Cl2 O6 P Pd S2
SMILES	c1(c(cccc1)c1c(OC)cccc1OC)[P]1(c2ccccc2)[Pd]([S](=O)(C)C)(C)OS(=O)(=O)c2ccccc12.C(Cl)Cl
Title of publication	Direct Synthesis of Polar-Functionalized Linear Low-Density Polyethylene (LLDPE) and Low-Density Polyethylene (LDPE)
Authors of publication	Na, Yinna; Dai, Shengyu; Chen, Changle
Journal of publication	Macromolecules
Year of publication	2018
Journal volume	51
Journal issue	11
Pages of publication	4040
a	15.7379 ± 0.0013 Å
b	13.937 ± 0.0011 Å
c	14.7041 ± 0.0012 Å
α	90°
β	91.146 ± 0.002°
γ	90°
Cell volume	3224.5 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
227472 (current)	2019-11-12	cif/ Adding structures of 1552839 via cif-deposit CGI script.	1552839.cif