Crystallography Open Database

Information card for entry 4106021

Preview

Coordinates	4106021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H48 Al Cl5 Mg O6
Calculated formula	C24 H48 Al Cl5 Mg O6
SMILES	[Mg](Cl)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Al](Cl)(Cl)(Cl)[Cl-].O1CCCC1
Title of publication	Structural Analysis of Electrolyte Solutions for Rechargeable Mg Batteries by Stereoscopic Means and DFT Calculations
Authors of publication	Nir Pour; Yossi Gofer; Dan T. Major; Doron Aurbach
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	6270 - 6278
a	10.717 ± 0.002 Å
b	12.806 ± 0.003 Å
c	13.365 ± 0.003 Å
α	62.799 ± 0.005°
β	89.557 ± 0.005°
γ	89.749 ± 0.006°
Cell volume	1631.3 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1383
Residual factor for significantly intense reflections	0.1281
Weighted residual factors for significantly intense reflections	0.3346
Weighted residual factors for all reflections included in the refinement	0.3376
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
178806 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/60.	4106021.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106021.cif
52809	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106021 via cif-deposit CGI script.	4106021.cif