Information card for entry 2243289

Structure parameters

• Chemical name: Diiodido{<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(<i>N</i>-methylaniline)-κ^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^}cadmium(II)
• Formula: C36 H40 Cd I2 N6
• Calculated formula: C36 H40 Cd I2 N6
• SMILES: [Cd]12(I)(I)[n]3c(c(nc(c3C[N]2(c2ccccc2)C)CN(c2ccccc2)C)CN(c2ccccc2)C)C[N]1(c1ccccc1)C
• Title of publication: The crystal structures and Hirshfeld surface analyses of a cadmium(II) and a zinc(II) mononuclear complex of the new tetrakis-substituted pyrazine ligand <i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(<i>N</i>-methylaniline)
• Authors of publication: Tesouro Vallina, Ana; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• Pages of publication: 410 - 416
• a: 12.837 ± 0.0007 Å
• b: 20.1241 ± 0.0014 Å
• c: 15.2568 ± 0.0009 Å
• α: 90°
• β: 110.871 ± 0.006°
• γ: 90°
• Cell volume: 3682.7 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes