Information card for entry 2101613

Structure parameters

• Chemical name: (N,N'-bis(6-phenanthridinylmethyl)-7,16-diaza-18-crown-6)sodium iodide dichloromethane solvate
• Formula: C41 H46 Cl2 I N4 Na O4
• Calculated formula: C41 H46 Cl2 I N4 Na O4
• SMILES: [I-].C1C[O]2CCN3Cc4[n]([Na]5672[O]1CCN(Cc1c2c(c8c([n]51)cccc8)cccc2)CC[O]6CC[O]7CC3)c1ccccc1c1ccccc41.ClCCl
• Title of publication: Bond length‒bond order relations and calculated geometries for some benzenoid aromatics, including phenanthridine. Structures of 5,6-dimethylphenanthridinium triflate, [<i>N</i>-(6-phenanthridinylmethyl)-aza-18-crown-6-κ^5^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''',<i>O</i>''''](picrate-κ^2^-<i>O</i>,<i>O</i>')potassium, and [<i>N</i>,<i>N</i>'-bis(6-phenanthridinyl-κ<i>N</i>-methyl)-7,16-diaza-18-crown-6-κ^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']sodium iodide dichloromethane solvate
• Authors of publication: Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Alihodžić, Sulejman; Trinajstić, Nenad
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 823 - 837
• a: 10.453 ± 0.001 Å
• b: 13.417 ± 0.001 Å
• c: 28.526 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4000.7 ± 0.6 ų
• Cell temperature: 100 ± 3 K
• Ambient diffraction temperature: 100 ± 3 K
• Number of distinct elements: 7
• Space group number: 23
• Hermann-Mauguin space group symbol: I 2 2 2
• Hall space group symbol: I 2 2
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.0511
• Goodness-of-fit parameter for all reflections: 4.25
• Goodness-of-fit parameter for significantly intense reflections: 4.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No