Crystallography Open Database

Information card for entry 1567857

Preview

Coordinates	1567857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 F6 N4 O2
Calculated formula	C17 H22 F6 N4 O2
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	11.6426 ± 0.0004 Å
b	11.0107 ± 0.0004 Å
c	16.803 ± 0.0005 Å
α	90°
β	108.437 ± 0.003°
γ	90°
Cell volume	2043.47 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1567857.cif