Crystallography Open Database

Information card for entry 7248539

Preview

Coordinates	7248539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H54 O10 S3
Calculated formula	C43 H54 O10 S3
SMILES	c12S(=O)(=O)c3cc(cc(S(=O)(=O)c4cc(cc(S(=O)(=O)c5cc(cc(Oc1ccc(c2)C(C)(C)C)c5OC)C(C)(C)C)c4OC)C(C)(C)C)c3OC)C(C)(C)C
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	11.7442 ± 0.0004 Å
b	14.1049 ± 0.0005 Å
c	15.542 ± 0.0006 Å
α	63.69 ± 0.0012°
β	70.5333 ± 0.0014°
γ	73.0289 ± 0.0013°
Cell volume	2144.02 ± 0.14 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 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	0.059
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for all reflections	0.1597
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1597
Goodness-of-fit parameter for all reflections included in the refinement	0.9601
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7248539.cif