Crystallography Open Database

Information card for entry 7248543

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Coordinates	7248543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H64 Cl2 O12 S4
Calculated formula	C48 H64 Cl2 O12 S4
Title of publication	Reactivity of phenoxathiin-based thiacalixarenes towards C-nucleophiles
Authors of publication	Mamleev, Kamil; Čejka, Jan; Eigner, Václav; Krupička, Martin; Dvořáková, Hana; Lhoták, Pavel
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	19
Pages of publication	13463 - 13473
a	21.367 ± 0.0013 Å
b	9.5552 ± 0.0006 Å
c	25.775 ± 0.0015 Å
α	90°
β	100.165 ± 0.003°
γ	90°
Cell volume	5179.8 ± 0.5 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0945
Residual factor for significantly intense reflections	0.0901
Weighted residual factors for all reflections	0.2637
Weighted residual factors for significantly intense reflections	0.2577
Weighted residual factors for all reflections included in the refinement	0.2637
Goodness-of-fit parameter for all reflections included in the refinement	0.9993
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
291362 (current)	2024-04-26	cif/ Adding structures of 7248537, 7248538, 7248539, 7248540, 7248541, 7248542, 7248543 via cif-deposit CGI script.	7248543.cif