Crystallography Open Database

Information card for entry 1567850

Preview

Coordinates	1567850.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-phenyl-1,1-bis(2-(3-phenyl-1-(2-(3-phenylureido)ethyl)ureido)ethyl)urea
Formula	C43 H48 N10 O5
Calculated formula	C43 H48 N10 O5
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	12.8818 ± 0.0002 Å
b	7.7413 ± 0.0001 Å
c	40.5948 ± 0.0006 Å
α	90°
β	98.052 ± 0.002°
γ	90°
Cell volume	4008.28 ± 0.1 Å³
Cell temperature	174.9 ± 0.3 K
Ambient diffraction temperature	174.9 ± 0.3 K
Number of distinct elements	4
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	0.0637
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1567850.cif