Crystallography Open Database

Information card for entry 7153834

Preview

Coordinates	7153834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H39 Cl Hg O4 S4
Calculated formula	C36 H39 Cl Hg O4 S4
Title of publication	Mercuration of thiacalix[4]arenes in the cone and 1,3-alternate conformations.
Authors of publication	Botha, F.; Böhm, S; Dvořáková, H; Eigner, V.; Lhoták, P
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	28
Pages of publication	5136 - 5143
a	18.1361 ± 0.0009 Å
b	11.0596 ± 0.0005 Å
c	20.1127 ± 0.0009 Å
α	90°
β	115.888 ± 0.006°
γ	90°
Cell volume	3629.3 ± 0.3 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.12
Residual factor for significantly intense reflections	0.1076
Weighted residual factors for all reflections	0.3006
Weighted residual factors for significantly intense reflections	0.2934
Weighted residual factors for all reflections included in the refinement	0.3006
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7153834.cif
119522	2014-07-07	cif/ Updating files of 7153832, 7153833, 7153834 Original log message: Adding full bibliography for 7153832--7153834.cif.	7153834.cif
113917	2014-05-17	cif/ Adding structures of 7153832, 7153833, 7153834 via cif-deposit CGI script.	7153834.cif