Crystallography Open Database

Information card for entry 1565994

Preview

Coordinates	1565994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C168 H443 K8 O213.5 P4
Calculated formula	C166 H183 K O210.5 P3.5
Title of publication	Size-dependent compression of threaded alkyldiphosphate in head to head cyclodextrin [3]pseudorotaxanes
Authors of publication	Scelle, Jérémy; Vervoitte, Hugo; Bouteiller, Laurent; Chamoreau, Lise-Marie; Sollogoub, Matthieu; Vives, Guillaume; Hasenknopf, Bernold
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	8
Pages of publication	2218 - 2225
a	22.944 ± 0.003 Å
b	13.9699 ± 0.0015 Å
c	44.772 ± 0.005 Å
α	90°
β	92.681 ± 0.008°
γ	90°
Cell volume	14335 ± 3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1136
Residual factor for significantly intense reflections	0.0947
Weighted residual factors for significantly intense reflections	0.2295
Weighted residual factors for all reflections included in the refinement	0.2503
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
273345 (current)	2022-03-05	cif/ Updating files of 1565992, 1565993, 1565994, 1565995 Original log message: Adding full bibliography for 1565992--1565995.cif.	1565994.cif
272086	2022-01-18	cif/ Adding structures of 1565992, 1565993, 1565994, 1565995 via cif-deposit CGI script.	1565994.cif