Crystallography Open Database

Information card for entry 1567848

Preview

Coordinates	1567848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 Cl3 F3 N6 O3
Calculated formula	C29 H32 Cl3 F3 N6 O3
SMILES	ClC(Cl)Cl.FC(F)(F)c1ccc(NC(=O)NCCN(CCN(CC)C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1
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	11.9677 ± 0.0005 Å
b	20.0581 ± 0.0008 Å
c	14.2211 ± 0.0005 Å
α	90°
β	111.923 ± 0.002°
γ	90°
Cell volume	3166.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0875
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1567848.cif