Crystallography Open Database

Information card for entry 7203131

7203130 << 7203131 >> 7203132

Preview

Coordinates	7203131.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	C([C@H](C(=O)OCCCCCCCCOC(=O)[C@@H](C(F)(F)F)O)O)(F)(F)F
Title of publication	Nanoporous organic layered crystals of double-headed bis(trifluorolactate)s. Hydrogen-bonded systematic crystal structures controlled by the symmetries of molecular components
Authors of publication	Takahashi, Satoshi; Katagiri, Toshimasa; Uneyama, Kenji
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	2
Pages of publication	132
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
180362 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/31.	7203131.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203131.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203131.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203131.cif