Crystallography Open Database

Information card for entry 7227979

Preview

Coordinates	7227979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H90 Cl2 N24 Na2 O31
Calculated formula	C72 H76 Cl2 N24 Na2 O30
SMILES	[Na]1([OH]c2ccc(cc2)C(=O)O)([OH2])([OH2])([OH2])[O]=C2N3C4(C5(C)N2CN2C(=[O]1)N1C6(C2(C)N2CN5C(=O)N4CN4C(=O)N5CN7C8=[O][Na]([OH]c9ccc(cc9)C(=O)O)([OH2])([OH2])([OH2])[O]=C9N%10C%11(C%12(C)N9CN8C8(C7(C)N(C(=O)N8CN%12C(=O)N%11CN7C(=O)N(C1)C1C7N(C(=O)N1CN6C2=O)C%10)CN1C5C4N(C3)C1=O)C)C)C)C.[Cl-].c1(ccc(cc1)C(=O)O)O.[Cl-].c1(ccc(cc1)C(=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	11.239 ± 0.006 Å
b	15.408 ± 0.008 Å
c	24.027 ± 0.012 Å
α	90°
β	98.565 ± 0.014°
γ	90°
Cell volume	4114 ± 4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.114
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1618
Weighted residual factors for all reflections included in the refinement	0.1919
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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.	7227979.cif