Crystallography Open Database

Information card for entry 4329354

Preview

Coordinates	4329354.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
Formula	C76 H116 N4 O8
Calculated formula	C76 H116 N4 O8
Title of publication	An Integrated Approach (Thermodynamic, Structural, and Computational) to the Study of Complexation of Alkali-Metal Cations by a Lower-Rim Calix[4]arene Amide Derivative in Acetonitrile
Authors of publication	Gordan Horvat; Vladimir Stilinović; Tomica Hrenar; Branko Kaitner; Leo Frkanec; Vladislav Tomišić
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6264 - 6278
a	31.981 ± 0.002 Å
b	24.792 ± 0.002 Å
c	18.52 ± 0.0017 Å
α	90°
β	90.575 ± 0.007°
γ	90°
Cell volume	14683 ± 2 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.2762
Residual factor for significantly intense reflections	0.1292
Weighted residual factors for significantly intense reflections	0.3294
Weighted residual factors for all reflections included in the refinement	0.367
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
179396 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/93.	4329354.cif
78403	2013-04-02	cif/ Adding structures of 4329354 via cif-deposit CGI script.	4329354.cif