Crystallography Open Database

Information card for entry 1567860

Preview

Coordinates	1567860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H47.5 F6 N6 O5
Calculated formula	C42 H47.5 F6 N6 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	9.9573 ± 0.0005 Å
b	19.5693 ± 0.0011 Å
c	20.9138 ± 0.0011 Å
α	84.902 ± 0.004°
β	89.962 ± 0.004°
γ	87.554 ± 0.004°
Cell volume	4055.4 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1602
Residual factor for significantly intense reflections	0.1231
Weighted residual factors for significantly intense reflections	0.3821
Weighted residual factors for all reflections included in the refinement	0.4043
Goodness-of-fit parameter for all reflections included in the refinement	1.508
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
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.	1567860.cif