Crystallography Open Database

Information card for entry 2237975

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Structure parameters

Chemical name	(Tris{2-[2-(2,3,5,6-tetrafluoro-4-iodophenoxy)ethoxy]ethyl}amine)potassium iodide
Formula	C30 H24 F12 I4 K N O6
Calculated formula	C30 H24 F12 I4 K N O6
SMILES	Ic1c(c(c2[O]3[K]45678([N](CC[O]4CC3)(CC[O]5CC[O]6c3c(c(c(I)c(c3F)F)F)F)CC[O]7CC[O]8c3c(c(c(I)c(c3F)F)F)F)[F]c2c1F)F)F.[I-]
Title of publication	(Tris{2-[2-(2,3,5,6-tetrafluoro-4-iodophenoxy)ethoxy]ethyl}amine)potassium iodide
Authors of publication	Cavallo, Gabriella; Neukirch, Hannes; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	5
Pages of publication	m284 - m285
a	13.037 ± 0.002 Å
b	23.355 ± 0.003 Å
c	13.787 ± 0.002 Å
α	90°
β	104.83 ± 0.03°
γ	90°
Cell volume	4058 ± 1.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	7
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	0.0508
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181301 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/79.	2237975.cif 2237975.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2237975.cif 2237975.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2237975.cif 2237975.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237975.cif 2237975.hkl
86672	2013-07-11	cif/ Adding structures of 2237975 via cif-deposit CGI script.	2237975.cif