Crystallography Open Database

Information card for entry 7250153

Preview

Coordinates	7250153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H46 F4 I2 N6 O14
Calculated formula	C38 H46 F4 I2 N6 O14
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
Journal volume	27
Journal issue	17
Pages of publication	2698 - 2710
a	10.586 ± 0.0003 Å
b	11.312 ± 0.0004 Å
c	11.39 ± 0.0004 Å
α	68.084 ± 0.003°
β	66.508 ± 0.003°
γ	64.091 ± 0.003°
Cell volume	1091.91 ± 0.07 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1793
Weighted residual factors for all reflections included in the refinement	0.1798
Goodness-of-fit parameter for all reflections included in the refinement	1.0417
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300694 (current)	2025-07-06	cif/ Updating files of 7250152, 7250153, 7250154, 7250155, 7250156, 7250157, 7250158, 7250159 Original log message: Adding full bibliography for 7250152--7250159.cif.	7250153.cif
298546	2025-03-21	cif/ Adding structures of 7250152, 7250153, 7250154, 7250155, 7250156, 7250157, 7250158, 7250159 via cif-deposit CGI script.	7250153.cif