Crystallography Open Database

Information card for entry 7252038

7252037 << 7252038 >> 7252039

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Coordinates	7252038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H100 Cl2 N26 O34
Calculated formula	C76 H100 Cl1.999 N26 O34
Title of publication	Salt-Dependent Switching of Crystal Packing in Cucurbituril-Antidepressant Crystals
Authors of publication	Jakubik, Natasza; Zaorska, Ewelina; Malinska, Maura
Journal of publication	CrystEngComm
Year of publication	2026
a	15.37288 ± 0.0002 Å
b	28.449 ± 0.0003 Å
c	22.9354 ± 0.0004 Å
α	90°
β	103.951 ± 0.0015°
γ	90°
Cell volume	9734.8 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.2304
Weighted residual factors for all reflections included in the refinement	0.243
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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