Crystallography Open Database

Information card for entry 1552838

Preview

Coordinates	1552838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H55 Cl N2 Pd S4
Calculated formula	C63 H55 Cl N2 Pd S4
SMILES	c1(c(cc(cc1[C@@H](c1sccc1)c1ccccc1)C)[C@@H](c1sccc1)c1ccccc1)[N]1=C(C)C(=[N](c2c(cc(cc2[C@H](c2sccc2)c2ccccc2)C)[C@H](c2cccs2)c2ccccc2)[Pd]1(Cl)C)C
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	24.121 ± 0.002 Å
b	9.6946 ± 0.0008 Å
c	25.198 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5892.4 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.2274
Residual factor for significantly intense reflections	0.1399
Weighted residual factors for significantly intense reflections	0.328
Weighted residual factors for all reflections included in the refinement	0.3758
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
227471 (current)	2019-11-12	cif/ Adding structures of 1552838 via cif-deposit CGI script.	1552838.cif