Crystallography Open Database

Information card for entry 1573035

Preview

Coordinates	1573035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C119 H167 F12 N29 O12 P2
Calculated formula	C68 H92 F12 N28 O12 P2
Title of publication	Allosteric release of cucurbit[6]uril from a rotaxane using a molecular signal
Authors of publication	Závodná, Aneta; Janovský, Petr; Kolařík, Václav; Ward, Jas S.; Prucková, Zdeňka; Rouchal, Michal; Rissanen, Kari; Vícha, Robert
Journal of publication	Chemical Science
Year of publication	2024
a	16.0516 ± 0.0001 Å
b	25.7006 ± 0.0002 Å
c	27.3571 ± 0.0002 Å
α	90°
β	91.647 ± 0.001°
γ	90°
Cell volume	11281.1 ± 0.14 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0861
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.2415
Weighted residual factors for all reflections included in the refinement	0.2465
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1573035.html