Crystallography Open Database

Information card for entry 4336610

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Coordinates	4336610.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis(N-hexylaminocarbonylmethoxy) calix[4]arene-sodium perchlorate-benzonitrile
Formula	C83 H121 Cl Li N5 O12
Calculated formula	C83 H121 Cl Li N5 O12
Title of publication	The Effect of Specific Solvent-Solute Interactions on Complexation of Alkali-Metal Cations by a Lower-Rim Calix[4]arene Amide Derivative
Authors of publication	Gordan Horvat; Vladimir Stilinović; Branko Kaitner; Leo Frkanec; Vladislav Tomišić
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12702 - 12712
a	31.569 ± 0.002 Å
b	15.806 ± 0.009 Å
c	35.945 ± 0.003 Å
α	90°
β	105.781 ± 0.007°
γ	90°
Cell volume	17260 ± 10 Å³
Cell temperature	150 ± 0.2 K
Ambient diffraction temperature	150 ± 0.2 K
Number of distinct elements	6
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	0.221
Residual factor for significantly intense reflections	0.1419
Weighted residual factors for significantly intense reflections	0.3791
Weighted residual factors for all reflections included in the refinement	0.4099
Goodness-of-fit parameter for all reflections included in the refinement	1.169
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179469 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/66.	4336610.cif
102616	2014-02-21	cif/ Adding structures of 4336610 via cif-deposit CGI script.	4336610.cif