Crystallography Open Database

Information card for entry 4116600

Preview

Coordinates	4116600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H59 I K N8 O
Calculated formula	C26 H60 I K N8 O
SMILES	[I-].[K]1234567[N]89CC[N]1(C)CC[N]2(C)CC[N]3(CC[N]4(C)CC[N]5(C)CC8)CC[N]7(CC[N]6(CC9)C)C.OCC
Title of publication	Crystalline Salts of Na-and K-(Alkalides) that Are Stable at Room Temperature
Authors of publication	Jineun Kim; Andrew S. Ichimura; Rui H. Huang; Mikhail Redko; Richard C. Phillips; James E. Jackson; James L. Dye
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	10666 - 10667
a	17.815 ± 0.004 Å
b	16.942 ± 0.003 Å
c	23.136 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6983 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for all reflections	0.1271
Weighted residual factors for significantly intense reflections	0.1147
Goodness-of-fit parameter for all reflections	1.036
Goodness-of-fit parameter for significantly intense reflections	1.09
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
178937 (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 4/11/66.	4116600.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.	4116600.cif
72727	2013-01-26	cif/ Adding structures of 4116600 via cif-deposit CGI script.	4116600.cif