Crystallography Open Database

Information card for entry 7252037

7252036 << 7252037 >> 7252038

Preview

Coordinates	7252037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C105 H203 N38 O56
Calculated formula	C105 H123 N38 O16
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	24.4224 ± 0.0002 Å
b	21.02902 ± 0.00017 Å
c	27.2635 ± 0.0002 Å
α	90°
β	103.091 ± 0.0009°
γ	90°
Cell volume	13638.1 ± 0.19 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.1018
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.2679
Weighted residual factors for all reflections included in the refinement	0.2772
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7252037.html