Crystallography Open Database

Information card for entry 1567847

Preview

Coordinates	1567847.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1-bis(2-(3-(3,5-bis(trifluoromethyl)phenyl)ureido)ethyl)-3-hexylurea
Formula	C29 H32 F12 N6 O3
Calculated formula	C29 H32 F12 N6 O3
SMILES	FC(F)(F)c1cc(NC(=O)NCCN(C(=O)NCCCCCC)CCNC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F
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	10.953 ± 0.0003 Å
b	12.2425 ± 0.0003 Å
c	12.9211 ± 0.0003 Å
α	69.381 ± 0.001°
β	84.162 ± 0.002°
γ	85.716 ± 0.002°
Cell volume	1611.81 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0624
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1567847.cif