Crystallography Open Database

Information card for entry 7118992

Preview

Coordinates	7118992.cif

Structure parameters

Formula	C116 H174 N17 O27 P
Calculated formula	C116 H172 N17 O27 P
SMILES	C1(=O)Nc2c(cccc2)NC(=O)Nc2ccc(cc2)OCCOCCOCCOCCOCCOCCOc2ccc(cc2)NC(=O)Nc2c(cccc2)N1.C1(=O)Nc2c(cccc2)NC(=O)Nc2ccc(cc2)OCCOCCOCCOCCOCCOCCOc2ccc(cc2)NC(=O)Nc2c(cccc2)N1.C(CCC)[N+](CCCC)(CCCC)CCCC.c1n(cc[n+]1C)CC.c1c[n+](cn1CC)C.C(C)(C)=O.C(C)(C)=O.CCOCC.O=P([O-])([O-])[O-]
Title of publication	Sandwich phosphate complexes of macrocyclic tris(urea) ligands and their rotation around the anion
Authors of publication	Liguo Ji; Zaiwen Yang; Yanxia Zhao; Meng Sun; Liping Cao; Xiao-Juan Yang; Yao-Yu Wang; Biao Wu
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	7310
a	14.782 ± 0.002 Å
b	19.415 ± 0.003 Å
c	21.552 ± 0.003 Å
α	85.538 ± 0.002°
β	85.989 ± 0.002°
γ	89.867 ± 0.002°
Cell volume	6151.4 ± 1.5 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2401
Residual factor for significantly intense reflections	0.13
Weighted residual factors for significantly intense reflections	0.2572
Weighted residual factors for all reflections included in the refinement	0.3015
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
183178 (current)	2016-05-31	cif/ Adding structures of 7118990, 7118991, 7118992, 7118993, 7118994, 7118995, 7118996, 7118997 via cif-deposit CGI script.	7118992.cif