Crystallography Open Database

Information card for entry 4116826

Preview

Coordinates	4116826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 F6 O5
Calculated formula	C20 H14 F6 O5
SMILES	O1[C@@H](OC(=O)c2ccccc2)C(F)(F)C(F)(F)C(F)(F)[C@H]1COC(=O)c1ccccc1.O1[C@H](OC(=O)c2ccccc2)C(F)(F)C(F)(F)C(F)(F)[C@@H]1COC(=O)c1ccccc1
Title of publication	Structure and Transport Properties of a Novel, Heavily Fluorinated Carbohydrate Analogue
Authors of publication	Hong Woo Kim; Paolo Rossi; Richard K. Shoemaker; Stephen G. DiMagno
Journal of publication	Journal of the American Chemical Society
Year of publication	1998
Journal volume	120
Pages of publication	9082 - 9083
a	13.625 ± 0.003 Å
b	20.648 ± 0.004 Å
c	13.939 ± 0.003 Å
α	90°
β	92.33 ± 0.03°
γ	90°
Cell volume	3918.2 ± 1.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.5608 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178939 (current)	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 4/11/68.	4116826.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4116826.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116826.cif
73004	2013-02-06	cif/ Adding structures of 4116826 via cif-deposit CGI script.	4116826.cif