Crystallography Open Database

Information card for entry 1515287

Preview

Coordinates	1515287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H58 Al Cl5 Mg2 O6
Calculated formula	C36 H58 Al Cl5 Mg2 O6
SMILES	[Mg]12([Cl][Mg]([Cl]1)([Cl]2)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Al](Cl)(Cl)(c1ccccc1)c1ccccc1
Title of publication	Electrolyte roadblocks to a magnesium rechargeable battery
Authors of publication	Muldoon, John; Bucur, Claudiu B.; Oliver, Allen G.; Sugimoto, Tsuyoshi; Matsui, Masaki; Kim, Hee Soo; Allred, Gary D.; Zajicek, Jaroslav; Kotani, Yukinari
Journal of publication	Energy & Environmental Science
Year of publication	2012
Journal volume	5
Journal issue	3
Pages of publication	5941
a	12.9569 ± 0.0003 Å
b	13.0714 ± 0.0003 Å
c	13.4709 ± 0.0003 Å
α	77.757 ± 0.001°
β	85.936 ± 0.001°
γ	72.074 ± 0.001°
Cell volume	2121.33 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0478
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515287.cif
111067	2014-04-20	cif/ Adding structures of 1515287, 1515288 via cif-deposit CGI script.	1515287.cif