Crystallography Open Database

Information card for entry 7227977

Preview

Coordinates	7227977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H80 Cd Cl4 N24 O25
Calculated formula	C44 H52 Cd Cl4 N24 O12
SMILES	C1(=O)N2C3(C4(C)N1CN1C(=O)N5C6(C1(C)N1CN4C(=O)N3CN3C4C7N(CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(C5)C5C%12N(C(=O)N5CN6C1=O)CN1C%11(C%10(C)N(C1=O)CN1C9(C8(C)N(C1=O)CN7C3=O)C)C)C(=O)N4C2)C)C.[Cd](Cl)(Cl)([Cl-])[Cl-]
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	13.3215 ± 0.0005 Å
b	16.4274 ± 0.0007 Å
c	16.0353 ± 0.0006 Å
α	90°
β	113.592 ± 0.001°
γ	90°
Cell volume	3215.8 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	7227977.cif