Crystallography Open Database

Information card for entry 1515301

Preview

Coordinates	1515301.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(S,S)-(-)-octamethylene bis(3,3,3-trifluorolactate)
Formula	C14 H20 F6 O6
Calculated formula	C14 H20 F6 O6
SMILES	O[C@H](C(F)(F)F)C(=O)OCCCCCCCCOC(=O)[C@@H](C(F)(F)F)O
Title of publication	Hydrogen gas storage in fluorinated ultramicroporous tunnel crystal.
Authors of publication	Kataoka, Keisuke; Katagiri, Toshimasa
Journal of publication	Nanoscale
Year of publication	2012
Journal volume	4
Journal issue	16
Pages of publication	5098 - 5101
a	22.9706 ± 0.0005 Å
b	5.146 ± 0.0001 Å
c	8.0376 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	950.1 ± 0.04 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.217
Diffraction radiation wavelength	0.71069 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.	1515301.cif
111103	2014-04-20	cif/ Adding structures of 1515301 via cif-deposit CGI script.	1515301.cif