Crystallography Open Database

Information card for entry 1565705

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Coordinates	1565705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H48 Cu2 N32 O16 S8
Calculated formula	C44 H48 Cu2 N32 O15.9998 S8
Title of publication	Anion control in the complexation of cucurbit[6]uril with Cu(II) salts
Authors of publication	Hua, Zi-Yi; Chen, Chen; Zhou, Fu-Hou; Zhang, Hao; Zhu, Zhao Qiang; Ge, Wei-Wei; Chen, Kai
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	499
Pages of publication	119183
a	14.9523 ± 0.0012 Å
b	14.9523 ± 0.0012 Å
c	39.342 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	7617.3 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Residual factor for all reflections	0.1402
Residual factor for significantly intense reflections	0.0992
Weighted residual factors for significantly intense reflections	0.1947
Weighted residual factors for all reflections included in the refinement	0.2096
Goodness-of-fit parameter for all reflections included in the refinement	1.18
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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