Crystallography Open Database

Information card for entry 1560605

Preview

Coordinates	1560605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H49 Cl2 Na O6
Calculated formula	C44 H49 Cl2 Na O6
SMILES	[Na]1234(Oc5c(cc(cc5C(c5ccccc5)c5ccccc5)C)C(c5ccccc5)c5ccccc5)[O]5CC[O]1CC[O]3CC[O]4CC[O]2CC5.ClCCl
Title of publication	Sodium complexes bearing cavity-like conformations: a highly active and well-controlled catalytic system for macrolactone homo- and copolymerization
Authors of publication	Wang, Xinya; Wang, Xiaohua; Zhen, Nuo; Gu, Jin; Zhang, Hao; Dong, Bo; Wang, Feng; Liu, Heng
Journal of publication	Polymer Chemistry
Year of publication	2021
Journal volume	12
Journal issue	13
Pages of publication	1957 - 1966
a	9.6802 ± 0.0007 Å
b	11.1157 ± 0.0008 Å
c	19.9995 ± 0.0015 Å
α	74.62 ± 0.001°
β	88.918 ± 0.001°
γ	78.973 ± 0.002°
Cell volume	2035.5 ± 0.3 Å³
Cell temperature	191 ± 2 K
Ambient diffraction temperature	191 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1467
Residual factor for significantly intense reflections	0.0899
Weighted residual factors for significantly intense reflections	0.2331
Weighted residual factors for all reflections included in the refinement	0.2782
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
264966 (current)	2021-05-05	cif/ Updating files of 1560605 Original log message: Adding full bibliography for 1560605.cif.	1560605.cif
262181	2021-02-24	cif/ Adding structures of 1560605 via cif-deposit CGI script.	1560605.cif