Information card for entry 7055178

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 ų
• 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 Fobs: No