Crystallography Open Database

Information card for entry 1569451

Preview

Coordinates	1569451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H96 N6 O8
Calculated formula	C80 H96 N6 O8
Title of publication	A translationally active ligand based on a [2]rotaxane molecular shuttle with a 2,2'-bipyridyl core.
Authors of publication	Dhara, Ayan; Dmitrienko, Anton; Hussein, Rahaf N.; Sotomayor, Ariel; Wilson, Benjamin H.; Loeb, Stephen J.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	26
Pages of publication	7215 - 7220
a	14.9954 ± 0.0006 Å
b	16.1533 ± 0.0007 Å
c	20.1627 ± 0.0009 Å
α	86.179 ± 0.002°
β	74.935 ± 0.002°
γ	80.127 ± 0.002°
Cell volume	4645 ± 0.3 Å³
Cell temperature	170 ± 0.1 K
Ambient diffraction temperature	170 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1232
Residual factor for significantly intense reflections	0.1078
Weighted residual factors for significantly intense reflections	0.2715
Weighted residual factors for all reflections included in the refinement	0.2815
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286057 (current)	2023-09-05	cif/ Updating files of 1569451, 1569452 Original log message: Adding full bibliography for 1569451--1569452.cif.	1569451.cif
284998	2023-07-06	cif/ Adding structures of 1569451, 1569452 via cif-deposit CGI script.	1569451.cif