Crystallography Open Database

Information card for entry 1515286

Preview

Coordinates	1515286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H80 B Cl3 Mg2 O6
Calculated formula	C54 H80 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)(c1cc(cc(c1)C)C)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C
Title of publication	Boron-based electrolyte solutions with wide electrochemical windows for rechargeable magnesium batteries
Authors of publication	Guo, Yong-sheng; Zhang, Fan; Yang, Jun; Wang, Fei-fei; NuLi, Yanna; Hirano, Shin-ichi
Journal of publication	Energy & Environmental Science
Year of publication	2012
Journal volume	5
Journal issue	10
Pages of publication	9100
a	16.076 ± 0.004 Å
b	23.952 ± 0.005 Å
c	17.49 ± 0.004 Å
α	90°
β	108.075 ± 0.003°
γ	90°
Cell volume	6402 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1442
Residual factor for significantly intense reflections	0.1031
Weighted residual factors for significantly intense reflections	0.2969
Weighted residual factors for all reflections included in the refinement	0.3265
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515286.cif
129586	2015-01-13	cif/1 Fixing Z values and formulae for several entries	1515286.cif
111066	2014-04-20	cif/ Adding structures of 1515286 via cif-deposit CGI script.	1515286.cif