Crystallography Open Database

Information card for entry 1565993

Preview

Coordinates	1565993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H195 K4 O96.5 P2
Calculated formula	C81 H101 K2.9999 O96.5012 P2.0006
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	23.5333 ± 0.0018 Å
b	23.5333 ± 0.0018 Å
c	24.406 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	13516 ± 2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	94
Hermann-Mauguin space group symbol	P 42 21 2
Hall space group symbol	P 4n 2n
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.245
Weighted residual factors for all reflections included in the refinement	0.2548
Goodness-of-fit parameter for all reflections included in the refinement	1.21
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.	1565993.cif
272086	2022-01-18	cif/ Adding structures of 1565992, 1565993, 1565994, 1565995 via cif-deposit CGI script.	1565993.cif