Crystallography Open Database

Information card for entry 7055178

Preview

Coordinates	7055178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H88 Cl4 N6 O30 Zn
Calculated formula	C64 H84 Cl4 N6 O30 Zn
SMILES	c12cc(ccc1c(c1ccc(cc1[o+]2)N(CC)CC)c1ccccc1C1NC2(C[OH][Zn]34([O]=1)([OH]C2)[O]=C(NC(C[OH]4)(C[OH]3)CO)c1c(c2c3c([o+]c4c2ccc(N(CC)CC)c4)cc(cc3)N(CC)CC)cccc1)CO)N(CC)CC.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O
Title of publication	A sandwich-type zinc complex from a rhodamine dye based ligand: a potential fluorescent chemosensor for acetate in human blood plasma and a molecular logic gate with INHIBIT function
Authors of publication	Devi, Manisha; Dhir, Abhimanew; Pradeep, Chullikkattil P.
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	2
Pages of publication	1269
a	12.3279 ± 0.0012 Å
b	12.8597 ± 0.0009 Å
c	13.1221 ± 0.0009 Å
α	104.215 ± 0.006°
β	100.333 ± 0.007°
γ	105.122 ± 0.007°
Cell volume	1879.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1081
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.2386
Weighted residual factors for all reflections included in the refinement	0.2735
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
177889 (current)	2016-03-05	cif/ Updating files of 7055178 Original log message: Adding full bibliography for 7055178.cif.	7055178.cif
170442	2015-11-21	cif/ Adding structures of 7055178 via cif-deposit CGI script.	7055178.cif