Crystallography Open Database

Information card for entry 1515288

Preview

Coordinates	1515288.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H68 B Cl3 Mg2 O6
Calculated formula	C48 H68 B Cl3 Mg2 O6
SMILES	[Mg]12([Cl][Mg]([Cl]1)([Cl]2)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[B-](c1ccccc1)(c1ccccc1)(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	16.4151 ± 0.0016 Å
b	16.5787 ± 0.0016 Å
c	18.5617 ± 0.0019 Å
α	90°
β	109.364 ± 0.001°
γ	90°
Cell volume	4765.6 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0443
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	1515288.cif
111067	2014-04-20	cif/ Adding structures of 1515287, 1515288 via cif-deposit CGI script.	1515288.cif