Crystallography Open Database

Information card for entry 1567853

Preview

Coordinates	1567853.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(2-(3-(3,5-bis(trifluoromethyl)phenyl)ureido)ethyl)-3-hexyl-1-(2-(3-hexylureido)ethyl)urea
Formula	C27 H42 F6 N6 O3
Calculated formula	C27 H42 F6 N6 O3
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	10.2341 ± 0.0013 Å
b	13.105 ± 0.0013 Å
c	24.026 ± 0.003 Å
α	104.669 ± 0.009°
β	93.989 ± 0.01°
γ	99.942 ± 0.01°
Cell volume	3048.7 ± 0.6 Å³
Cell temperature	99.9 ± 0.5 K
Ambient diffraction temperature	99.9 ± 0.5 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	0.153
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	0.814
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.	1567853.cif