Crystallography Open Database

Information card for entry 7227978

Preview

Coordinates	7227978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H76 Cd2 Cl8 K4 N24 O24
Calculated formula	C44 H52 Cd2 Cl8 K4 N24 O22
SMILES	C1(=O)N2C3(C4(N1CN1C(=O)N5C6(C1(N1CN4C(N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10CN%11C%12C(N(C5)C(=O)N%12CN5C%10(C9(N(C5=O)CN5C8(C7(N(C5=O)CN5C4C3N(C5=O)C2)C)C)C)C)N(CN6C1=O)C%11=O)=O)C)C)C)C.[Cd](Cl)(Cl)([Cl-])[Cl-].O.O.O.[K+].[K+].O.[K+].O.O.[K+].[Cd](Cl)(Cl)([Cl-])[Cl-].O.O.O.O
Title of publication	Supramolecular coordination assemblies of a Symmetrical Octamethyl-Substituted Cucurbituril with alkali metal ions based on the outer-surface interactions of cucurbit[n]urils
Authors of publication	Shen, Feng-Fang; Zhao, Jiang-Lin; Chen, Kai; Hua, Zi-Yi; Chen, Mindong; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu
Journal of publication	CrystEngComm
Year of publication	2017
a	12.4353 ± 0.0009 Å
b	12.8181 ± 0.0009 Å
c	13.2339 ± 0.0009 Å
α	61.113 ± 0.002°
β	79.45 ± 0.002°
γ	79.892 ± 0.002°
Cell volume	1806.4 ± 0.2 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	0.0973
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.2225
Weighted residual factors for all reflections included in the refinement	0.233
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194682 (current)	2017-04-04	cif/ Adding structures of 7227975, 7227976, 7227977, 7227978, 7227979, 7227980 via cif-deposit CGI script.	7227978.cif