Crystallography Open Database

Information card for entry 7250158

Preview

Coordinates	7250158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H42 N2 O7 S2
Calculated formula	C22 H42 N2 O7 S2
Title of publication	Polymorphs and stoichiometric variants of crown ether-based molecular complexes. Exploring the landscape of conformational flexibility and supramolecular interactions
Authors of publication	Winson, Cinu; Kandasamy, Saravanan; Divya, Indira S.; Wozniak, Krzysztof; Varughese, Sunil
Journal of publication	CrystEngComm
Year of publication	2025
a	8.189 ± 0.0001 Å
b	14.73 ± 0.0001 Å
c	21.856 ± 0.0002 Å
α	90°
β	90.56 ± 0.001°
γ	90°
Cell volume	2636.23 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
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	0.0343
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.0311
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298546 (current)	2025-03-21	cif/ Adding structures of 7250152, 7250153, 7250154, 7250155, 7250156, 7250157, 7250158, 7250159 via cif-deposit CGI script.	7250158.cif