Information card for entry 4312786

Structure parameters

• Formula: C20 H39 Cl6 N11 O6 Zn2
• Calculated formula: C17 H27 Cl6 N11 O4 Zn2
• SMILES: [Zn]12(Cl)(Cl)[n]3c(nccc3c3[n]1c(ccc3)c1[n]2c(ncc1)CNC(=[NH2+])N)CNC(=[NH2+])N.[Zn](Cl)(Cl)([Cl-])[Cl-].O.O.O.O
• Title of publication: 2,6-Di(pyrimidin-4-yl)pyridine Ligands with Nitrogen-Containing Auxiliaries: The Formation of Functionalized Molecular Clefts upon Metal Coordination
• Authors of publication: J. Frantz Folmer-Andersen; Hassan Aït-Haddou; Vincent M. Lynch; Eric V. Anslyn
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8674 - 8681
• a: 8.5015 ± 0.0002 Å
• b: 14.0357 ± 0.0003 Å
• c: 16.3775 ± 0.0004 Å
• α: 87.483 ± 0.001°
• β: 75.666 ± 0.001°
• γ: 89.428 ± 0.001°
• Cell volume: 1891.57 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No