Crystallography Open Database

Information card for entry 7243934

Preview

Coordinates	7243934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H72 O7 S3
Calculated formula	C54 H72 O7 S3
Title of publication	Breaking thiacalix[4]arene into pieces – a novel synthetic approach to higher calixarenes bearing mixed (–S–, –CH2–) bridges
Authors of publication	Kaiser, Lukáš; Landovský, Tomáš; Salvadori, Karolína; Eigner, Václav; Dvořáková, Hana; Lhoták, Pavel
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	58
Pages of publication	36934 - 36941
a	13.233 ± 0.0003 Å
b	14.4941 ± 0.0004 Å
c	14.675 ± 0.0004 Å
α	71.9424 ± 0.0011°
β	82.1907 ± 0.0011°
γ	89.1864 ± 0.0012°
Cell volume	2650.05 ± 0.12 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.055
Weighted residual factors for all reflections	0.1527
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	0.9751
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
270745 (current)	2021-11-18	cif/ Adding structures of 7243933, 7243934 via cif-deposit CGI script.	7243934.cif