Crystallography Open Database

Information card for entry 7153832

Preview

Coordinates	7153832.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	10.6542 ± 0.0002 Å
b	20.3405 ± 0.0004 Å
c	16.8979 ± 0.0004 Å
α	90°
β	97.027 ± 0.002°
γ	90°
Cell volume	3634.47 ± 0.13 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for all reflections	0.1324
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	0.9277
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
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.	7153832.cif
119522	2014-07-07	cif/ Updating files of 7153832, 7153833, 7153834 Original log message: Adding full bibliography for 7153832--7153834.cif.	7153832.cif
113917	2014-05-17	cif/ Adding structures of 7153832, 7153833, 7153834 via cif-deposit CGI script.	7153832.cif