Crystallography Open Database

Information card for entry 7135829

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Coordinates	7135829.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	H4-complex acetaminophen guess
Formula	C54 H61 N17 O14
Calculated formula	C54 H61 N17 O14
Title of publication	Acyclic cucurbituril as sequestrant for acetaminophen
Authors of publication	Mogensen, Jeppe S.; Hofmann, Thomas M.; Perera, Suvenika; Lie, Yann; Pittelkow, Michael; Isaacs, Lyle
Journal of publication	Chemical Communications
Year of publication	2026
a	11.5736 ± 0.0013 Å
b	21.12 ± 0.008 Å
c	23.056 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5636 ± 2 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1674
Residual factor for significantly intense reflections	0.1077
Weighted residual factors for significantly intense reflections	0.2513
Weighted residual factors for all reflections included in the refinement	0.2859
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	electron
Diffraction radiation wavelength	0.0251 Å
Diffraction radiation type	electron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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