Crystallography Open Database

Information card for entry 7246264

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Coordinates	7246264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H61 Cl3 N20 O24
Calculated formula	C30 H30 Cl3 N20 O17
Title of publication	Sulfonate ligand-induced formation of alkali metal–cucurbit[5]uril-based assemblies
Authors of publication	Xu, Jing; Wang, Qi; Ge, Wei-Wei; Wu, Dong; Redshaw, Carl; Chen, Kai
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	10
Pages of publication	1529 - 1540
a	25.081 ± 0.003 Å
b	14.4962 ± 0.0014 Å
c	14.7769 ± 0.0014 Å
α	90°
β	101.766 ± 0.002°
γ	90°
Cell volume	5259.7 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1898
Weighted residual factors for all reflections included in the refinement	0.2096
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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