Information card for entry 4331588

Structure parameters

• Formula: C44 H28 Cl2 N8 O8 Zn
• Calculated formula: C44 H28 Cl2 N8 O8 Zn
• SMILES: [Zn]1234([n]5ccccc5c5[n]1c1c(cc5)ccc5c1[n]2c(cc5)c1ncccc1)[n]1ccccc1c1[n]3c2c(cc1)ccc1c2[n]4c(cc1)c1ncccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Selectivity of the Highly Preorganized Tetradentate Ligand 2,9-Di(pyrid-2-yl)-1,10-phenanthroline for Metal Ions in Aqueous Solution, Including Lanthanide(III) Ions and the Uranyl(VI) Cation
• Authors of publication: Ashley N. Carolan; Gregory M. Cockrell; Neil J. Williams; Gang Zhang; Donald G. VanDerveer; Hee-Seung Lee; Randolph P. Thummel; Robert D. Hancock
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 15 - 27
• a: 7.8346 ± 0.0016 Å
• b: 10.333 ± 0.002 Å
• c: 23.502 ± 0.005 Å
• α: 79.51 ± 0.03°
• β: 80.43 ± 0.03°
• γ: 76.1 ± 0.03°
• Cell volume: 1801 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No