Crystallography Open Database

Information card for entry 7243933

Preview

Coordinates	7243933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H88 O8 S6
Calculated formula	C66 H88 O8 S6
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	11.1603 ± 0.0003 Å
b	11.9646 ± 0.0003 Å
c	13.1785 ± 0.0003 Å
α	81.0129 ± 0.001°
β	70.9839 ± 0.0009°
γ	80.0849 ± 0.001°
Cell volume	1629.33 ± 0.07 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Ambient diffracton pressure	101 kPa
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	0.0361
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for all reflections	0.0822
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	0.9642
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.	7243933.cif