Crystallography Open Database

Information card for entry 1567851

Preview

Coordinates	1567851.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(2-(3-(3,5-bis(trifluoromethyl)phenyl)ureido)ethyl)-1-(2-(1-(2-(1-(2-(3-(3,5-bis(trifluoromethyl)phenyl)ureido)ethyl)-3-(4-methoxyphenyl)ureido)ethyl)-3-(4-methoxyphenyl)ureido)ethyl)-3-(4-methoxyphenyl)urea
Formula	C54 H56 F12 N12 O8
Calculated formula	C54 H56 F12 N12 O8
Title of publication	Supramolecular interactions between ethylene-bridged oligoureas: nanorings and chains formed by cooperative positive allostery
Authors of publication	Tilly, David P.; Žabka, Matej; Vitorica-Yrzebal, Inigo; Sparkes, Hazel Anne; Pridmore, Natalie E.; Clayden, Jonathan
Journal of publication	Chemical Science
Year of publication	2022
a	11.6563 ± 0.0007 Å
b	15.0421 ± 0.0008 Å
c	17.5808 ± 0.0009 Å
α	71.522 ± 0.005°
β	75.149 ± 0.005°
γ	81.278 ± 0.005°
Cell volume	2817.6 ± 0.3 Å³
Cell temperature	99.9 ± 0.4 K
Ambient diffraction temperature	99.9 ± 0.4 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1154
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
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
278782 (current)	2022-10-26	cif/ Adding structures of 1567841, 1567842, 1567843, 1567844, 1567845, 1567846, 1567847, 1567848, 1567849, 1567850, 1567851, 1567852, 1567853, 1567854, 1567855, 1567856, 1567857, 1567858, 1567859, 1567860 via cif-deposit CGI script.	1567851.cif