Crystallography Open Database

Information card for entry 4106022

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Structure parameters

Formula	C48 H68 Al Cl3 Mg2 O6
Calculated formula	C48 H68 Al Cl3 Mg2 O6
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	16.5236 ± 0.0009 Å
b	16.3584 ± 0.001 Å
c	39.2632 ± 0.0019 Å
α	90°
β	111.126 ± 0.002°
γ	90°
Cell volume	9899.5 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1164
Residual factor for significantly intense reflections	0.0855
Weighted residual factors for significantly intense reflections	0.2093
Weighted residual factors for all reflections included in the refinement	0.2259
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106022.cif
178806	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.	4106022.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106022.cif
52810	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106022 via cif-deposit CGI script.	4106022.cif