Crystallography Open Database

Information card for entry 1567854

Preview

Coordinates	1567854.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1'-(ethane-1,2-diyl)bis(1-(2-(3-(3,5-bis(trifluoromethyl)phenyl)ureido)ethyl)-3-butylurea)
Formula	C34 H42 F12 N8 O4
Calculated formula	C34 H42 F12 N8 O4
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	16.746 ± 0.0008 Å
b	15.9603 ± 0.0008 Å
c	22.0769 ± 0.001 Å
α	90°
β	95.262 ± 0.003°
γ	90°
Cell volume	5875.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.084
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	1567854.cif