Crystallography Open Database

Information card for entry 1574857

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Coordinates	1574857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23.16 H27.33 Br Cl N O1.08
Calculated formula	C21 H23 Br Cl N
Title of publication	Surface inclusion and dynamics of cucurbit[7]uril-based supramolecular complexes.
Authors of publication	Santos Hurtado, Carina; Bastien, Guillaume; Lončarić, Doroteja; Dračínský, Martin; Císařová, Ivana; Masson, Eric; Kaleta, Jiří
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	31
Pages of publication	14081 - 14087
a	7.2281 ± 0.0003 Å
b	17.0092 ± 0.0008 Å
c	16.9709 ± 0.0007 Å
α	90°
β	96.963 ± 0.002°
γ	90°
Cell volume	2071.09 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.022
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0531
Weighted residual factors for all reflections included in the refinement	0.0535
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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