Crystallography Open Database

Information card for entry 7241730

Preview

Coordinates	7241730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 Ca N12 O17 S2
Calculated formula	C28 H24 Ca N12 O17 S2
Title of publication	Assemblies of cucurbit[6]uril-based coordination complexes with disulfonate ligands: from discrete complexes to one- and two-dimensional polymers
Authors of publication	Chen, Kai; Hua, Zi-Yi; Li, Ran; Peng, Yu-Ying; Zhu, Qiang Zhao; Zhao, Jiang-Lin; Redshaw, Carl
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	2
Pages of publication	465 - 481
a	16.5541 ± 0.0013 Å
b	10.4598 ± 0.0008 Å
c	25.6563 ± 0.0019 Å
α	90°
β	90.83 ± 0.003°
γ	90°
Cell volume	4442 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1923
Weighted residual factors for all reflections included in the refinement	0.1996
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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