Crystallography Open Database

Information card for entry 7058129

Preview

Coordinates	7058129.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	complex between 3-[4-(2-naphthyl)pyridinium-1-yl]propane-1-sulfonateand cucurbit[8]uril, water solvate
Formula	C84 H113.4 N34 O37.7 S2
Calculated formula	C84 H82 N34 O37.7 S2
Title of publication	Self-assembly of cucurbiturils and cyclodextrins to supramolecular millstones with naphthalene derivatives capable of translocations in the host cavities
Authors of publication	Vedernikov, Artem I.; Lobova, Natalia A.; Kuzmina, Lyudmila G.; Fomina, Marina V.; Strelenko, Yuri A.; Howard, Judith A. K.; Gromov, Sergey P.
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	9
Pages of publication	3673 - 3689
a	38.5719 ± 0.0014 Å
b	38.5719 ± 0.0014 Å
c	14.8762 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	22133 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1936
Residual factor for significantly intense reflections	0.1076
Weighted residual factors for significantly intense reflections	0.3069
Weighted residual factors for all reflections included in the refinement	0.3502
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7058129.cif
213309	2019-01-25	cif/ Adding structures of 7058123, 7058124, 7058125, 7058126, 7058127, 7058128, 7058129 via cif-deposit CGI script.	7058129.cif