Crystallography Open Database

Information card for entry 4114239

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Structure parameters

Common name	02027y
Formula	C68 H82 B2 Li2 O10
Calculated formula	C68 H82 B2 Li2 O10
SMILES	[Li]12345[O](C)CC[O]1CC[O]12[Li]267[O](CC[O]5CC[O]4CC[O]3CC1)CC[O]2CC[O]6CC[O]7C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Single-Crystal Structures of Polymer Electrolytes
Authors of publication	Wesley A. Henderson; Neil R. Brooks; Victor G. Young
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	12098 - 12099
a	12.5349 ± 0.0015 Å
b	36.295 ± 0.004 Å
c	13.0899 ± 0.0015 Å
α	90°
β	91.276 ± 0.003°
γ	90°
Cell volume	5953.8 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1752
Residual factor for significantly intense reflections	0.0956
Weighted residual factors for significantly intense reflections	0.2539
Weighted residual factors for all reflections included in the refinement	0.304
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114239.cif
178913	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/42.	4114239.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114239.cif
67524	2012-09-27	cif/ Adding structures of 4114239 via cif-deposit CGI script.	4114239.cif