Crystallography Open Database

Information card for entry 7158261

Preview

Coordinates	7158261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H64 O12 S5
Calculated formula	C48 H64 O12 S5
Title of publication	Nucleophile-induced transformation of phenoxathiin-based thiacalixarenes.
Authors of publication	Landovský, Tomáš; Babor, Martin; Čejka, Jan; Eigner, Václav; Dvořáková, Hana; Krupička, Martin; Lhoták, Pavel
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	37
Pages of publication	8075 - 8085
a	13.7779 ± 0.0004 Å
b	14.4703 ± 0.0004 Å
c	14.6125 ± 0.0004 Å
α	81.1803 ± 0.0012°
β	76.6391 ± 0.001°
γ	63.6398 ± 0.001°
Cell volume	2535.42 ± 0.13 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 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	0.0604
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for all reflections	0.1406
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1406
Goodness-of-fit parameter for all reflections included in the refinement	0.9935
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
269774 (current)	2021-10-06	cif/ Updating files of 7158257, 7158258, 7158259, 7158260, 7158261 Original log message: Adding full bibliography for 7158257--7158261.cif.	7158261.cif
268156	2021-08-21	cif/ Adding structures of 7158257, 7158258, 7158259, 7158260, 7158261 via cif-deposit CGI script.	7158261.cif