Crystallography Open Database

Information card for entry 7054583

Preview

Coordinates	7054583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H56 N8 O12 S4
Calculated formula	C48 H56 N8 O12 S4
Title of publication	Chiral anion recognition by a ureido-thiacalix[4]arene ligand immobilized in the 1,3-alternate conformation
Authors of publication	Mačková, Michaela; Mikšátko, Jiří; Budka, Jan; Eigner, Václav; Cuřínová, Petra; Lhoták, Pavel
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	2
Pages of publication	1382
a	28.7209 ± 0.0004 Å
b	19.3593 ± 0.0004 Å
c	13.9154 ± 0.0004 Å
α	90°
β	136.11 ± 0.003°
γ	90°
Cell volume	5364 ± 0.4 Å³
Cell temperature	120 ± 0.14 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for significantly intense reflections	2.37
Goodness-of-fit parameter for all reflections included in the refinement	2.26
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180099 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/45.	7054583.cif
131106	2015-02-04	cif/ Updating files of 7054576, 7054577, 7054578, 7054579, 7054580, 7054581, 7054582, 7054583 Original log message: Adding full bibliography for 7054576--7054583.cif.	7054583.cif
128150	2014-12-05	cif/ Adding structures of 7054576, 7054577, 7054578, 7054579, 7054580, 7054581, 7054582, 7054583 via cif-deposit CGI script.	7054583.cif