Information card for entry 2201811

Structure parameters

• Chemical name: rac-Bis[μ-(1R,2S,12R,13s,15s,17S,18r)-14,16,19-trioxa- 3,7,11-triazatetracyclo[13.3.1.0^2,13^.0^12,17^]nonadecan-18-olato- 1κ^3^N^3^,N^7^,N^11^:2κ^2^O^18^]dizinc(II) dichloride
• Formula: C26 H44 Cl2 N6 O8 Zn2
• Calculated formula: C26 H44 Cl2 N6 O8 Zn2
• SMILES: [C@@H]12C3[C@H]4[NH]5CCC[NH]6CCC[NH]1[Zn]156[O](C5[C@@H]2OC(O[C@@H]45)O3)[Zn]234[NH]5[C@H]6C7[C@@H]([NH]3CCC[NH]2CCC5)[C@@H]2OC(O[C@H]6C2[O]14)O7.[Cl-].[Cl-]
• Title of publication: A cationic zinc(II) complex of a new ligand based on <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylstreptamine 2,4,6-orthoformate as the chloride salt
• Authors of publication: Jones, Peter G.; Kirby, Anthony J.; Beckmann, Claus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: m168 - m170
• a: 12.706 ± 0.002 Å
• b: 9.2379 ± 0.0016 Å
• c: 13.05 ± 0.002 Å
• α: 90°
• β: 103.849 ± 0.012°
• γ: 90°
• Cell volume: 1487.2 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes