Crystallography Open Database

Information card for entry 7055159

Preview

Coordinates	7055159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H43 N O6 S4
Calculated formula	C42 H43 N O6 S4
Title of publication	Arylation of thiacalix[4]arenes using organomercurial intermediates
Authors of publication	Botha, F.; Eigner, V.; Dvořáková, H.; Lhoták, P.
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	2
Pages of publication	1104
a	19.8323 ± 0.0003 Å
b	10.8754 ± 0.0002 Å
c	37.256 ± 0.0007 Å
α	90°
β	101.47 ± 0.0017°
γ	90°
Cell volume	7875 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/c 1
Hall space group symbol	-I 2yc
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.077
Weighted residual factors for all reflections	0.1058
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	0.9685
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
177898 (current)	2016-03-05	cif/ Updating files of 7055158, 7055159, 7055160, 7055161, 7055162 Original log message: Adding full bibliography for 7055158--7055162.cif.	7055159.cif
170217	2015-11-11	cif/ Adding structures of 7055158, 7055159, 7055160, 7055161, 7055162 via cif-deposit CGI script.	7055159.cif