Crystallography Open Database

Information card for entry 1573037

Preview

Coordinates	1573037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H99 F12 N29 O14 P2
Calculated formula	C61 H86 F11.9996 N27 O12.5 P1.99993
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	36.765 ± 0.0001 Å
b	36.765 ± 0.0001 Å
c	36.765 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	49694 ± 0.2 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	6
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.1189
Residual factor for significantly intense reflections	0.113
Weighted residual factors for significantly intense reflections	0.3818
Weighted residual factors for all reflections included in the refinement	0.3864
Goodness-of-fit parameter for all reflections included in the refinement	1.803
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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