Crystallography Open Database

Information card for entry 1565706

Preview

Coordinates	1565706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Cl2 Cu N12 O9
Calculated formula	C18 H18 Cl2 Cu N12 O9
SMILES	[Cu](Cl)([OH2])([OH2])[OH2].O=C1N2C3C4N1CN1C(=O)N5C6C1N(CN4C(N31)=O)C(=O)N6CN3C4N(C5)C(=O)N(C4N(C3=O)C1)C2.[Cl-]
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	15.599 ± 0.005 Å
b	10.704 ± 0.005 Å
c	21.315 ± 0.007 Å
α	90°
β	105 ± 0.02°
γ	90°
Cell volume	3438 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.2358
Residual factor for significantly intense reflections	0.2258
Weighted residual factors for significantly intense reflections	0.46
Weighted residual factors for all reflections included in the refinement	0.4644
Goodness-of-fit parameter for all reflections included in the refinement	1.188
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271364 (current)	2021-12-13	cif/ Adding structures of 1565705, 1565706, 1565707 via cif-deposit CGI script.	1565706.cif