Crystallography Open Database

Information card for entry 7055162

Preview

Coordinates	7055162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H89 N3 O12 S8
Calculated formula	C86 H89 N3 O12 S8
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	19.0018 ± 0.0005 Å
b	46.9211 ± 0.0012 Å
c	9.3659 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	8350.5 ± 0.4 Å³
Cell temperature	190 K
Ambient diffraction temperature	190 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n 21 a
Hall space group symbol	P -2ac -2n
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for all reflections	0.1386
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	0.9025
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.	7055162.cif
170217	2015-11-11	cif/ Adding structures of 7055158, 7055159, 7055160, 7055161, 7055162 via cif-deposit CGI script.	7055162.cif