Crystallography Open Database

Information card for entry 1565995

Preview

Coordinates	1565995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H201.75 K4 O98.88 P2
Calculated formula	C82 H102 K4.74985 O98.8333 P2
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	23.3244 ± 0.001 Å
b	23.3244 ± 0.001 Å
c	48.784 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	26540 ± 2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.2352
Weighted residual factors for all reflections included in the refinement	0.2406
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	1565995.cif
272086	2022-01-18	cif/ Adding structures of 1565992, 1565993, 1565994, 1565995 via cif-deposit CGI script.	1565995.cif