Crystallography Open Database

Information card for entry 1547901

Preview

Coordinates	1547901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H50 Cl4 F12 Mg3 N2 O18 S4
Calculated formula	C24 H50 Cl4 F12 Mg3 N2 O18 S4
SMILES	[Cl]1[Mg]23([Cl][Mg]451([O](C)CC[O]4C)[O](CC[O]5C)C)([Cl][Mg]14([Cl]2)([O](C)CC[O]1C)[O](CC[O]4C)C)[O](C)CC[O]3C.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F
Title of publication	Structural Analysis of Magnesium Chloride Complexes in Dimethoxyethane Solutions in the Context of Mg Batteries Research
Authors of publication	Salama, Michael; Shterenberg, Ivgeni; J.W. Shimon, Linda; Keinan-Adamsky, Keren; Afri, Michal; Gofer, Yosef; Aurbach, Doron
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2017
Journal volume	121
Journal issue	45
Pages of publication	24909
a	23.2385 ± 0.0007 Å
b	13.4472 ± 0.0005 Å
c	16.6436 ± 0.0005 Å
α	90°
β	100.815 ± 0.002°
γ	90°
Cell volume	5108.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
203992 (current)	2017-12-05	cif/ Updating files of 1547897, 1547898, 1547899, 1547900, 1547901 Original log message: Adding full bibliography for 1547897--1547901.cif.	1547901.cif
202929	2017-11-08	cif/ Adding structures of 1547901 via cif-deposit CGI script.	1547901.cif