Crystallography Open Database

Information card for entry 4516924

Preview

Coordinates	4516924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H120 N18 O16 S
Calculated formula	C79.998 H119.995 N18 O16 S
Title of publication	An Ideal <i>C</i><sub>3</sub>-Symmetric Sulfate Complex: Molecular Recognition of Oxoanions by <i>m</i>-Nitrophenyl- and Pentafluorophenyl-Functionalized Hexaurea Receptors.
Authors of publication	Portis, Bobby; Mirchi, Ali; Emami Khansari, Maryam; Pramanik, Avijit; Johnson, Corey R.; Powell, Douglas R.; Leszczynski, Jerzy; Hossain, Md Alamgir
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	9
Pages of publication	5840 - 5849
a	27.389 ± 0.002 Å
b	27.389 ± 0.002 Å
c	9.7549 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	6337.3 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	143
Hermann-Mauguin space group symbol	P 3
Hall space group symbol	P 3
Residual factor for all reflections	0.1024
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1798
Weighted residual factors for all reflections included in the refinement	0.2007
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	4516924.cif
239634	2019-11-24	cif/ Adding structures of 4516924 via cif-deposit CGI script.	4516924.cif