Crystallography Open Database

Information card for entry 7228490

Preview

Coordinates	7228490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H84 Cd2 Cl8 N24 Na2 O28
Calculated formula	C44 H51 Cd2 Cl8 N24 Na2 O25
SMILES	O.O.[OH2][Na]1([OH2])([OH2])([OH2])[O]=C2N3C4(C5(C)N2CN2C(N6C7(C2(C)N2CN5C(=O)N4CN4C(=O)N5CN8C9N%10CN%11C(=[O][Na]([OH2])([OH2])([OH2])([OH2])[O]=9)N9CN%12C%13(C(N(C6)C(=O)N%13CN6C9(C%11(C)N(C6=O)CN6C%10(C8(C)N(C6=O)CN6C5C4(N(C6=O)C3)O)C)C)N(CN7C2=O)C%12=O)O)C)=[O]1)C.[Cd]1(Cl)(Cl)([Cl][Cd](Cl)(Cl)([Cl]1)Cl)Cl.O
Title of publication	Coordination and supramolecular assemblies of Mono-hydroxylated octamethylcucurbit[6]uril with alkali and alkaline earth metal ions in the presence of polychloride cadmium anions
Authors of publication	Shen, Fang-Fang; Zhao, Jiang-Lin; Chen, Kai; Xu, Jing; Wang, Yuan; Hua, Zi-Yi; Wu, Lu; Chen, Mindong; Zhang, Yun-Qian; Tao, Zhu
Journal of publication	CrystEngComm
Year of publication	2017
a	12.427 ± 0.0007 Å
b	12.6422 ± 0.0007 Å
c	12.9901 ± 0.0007 Å
α	77.653 ± 0.002°
β	65.074 ± 0.001°
γ	80.762 ± 0.002°
Cell volume	1802.18 ± 0.17 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
197872 (current)	2017-06-16	cif/ Adding structures of 7228490, 7228491, 7228492, 7228493, 7228494 via cif-deposit CGI script.	7228490.cif