Crystallography Open Database

Information card for entry 7054582

Preview

Coordinates	7054582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H52 N4 O12 S4
Calculated formula	C44 H52 N4 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	12.64786 ± 0.00019 Å
b	14.04823 ± 0.00019 Å
c	13.3958 ± 0.0002 Å
α	90°
β	101.233 ± 0.0015°
γ	90°
Cell volume	2334.57 ± 0.06 Å³
Cell temperature	190 K
Ambient diffraction temperature	190 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for all reflections	0.1274
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	0.9794
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7054582.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.	7054582.cif
128150	2014-12-05	cif/ Adding structures of 7054576, 7054577, 7054578, 7054579, 7054580, 7054581, 7054582, 7054583 via cif-deposit CGI script.	7054582.cif