Crystallography Open Database

Information card for entry 7248537

Preview

Coordinates	7248537.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	phenoxathiin derivative
Formula	C25 H33.87 O4 S
Calculated formula	C25 H33.87 O4 S
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	10.1548 ± 0.0004 Å
b	13.1857 ± 0.0005 Å
c	17.8205 ± 0.0007 Å
α	90°
β	99.4068 ± 0.0013°
γ	90°
Cell volume	2354.05 ± 0.16 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for all reflections	0.1038
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.0017
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.	7248537.cif