Information card for entry 2201812

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) bis[trichloro(pyridine)zincate(II)]
• Formula: C36 H54 Cl6 N8 O8 Zn4
• Calculated formula: C36 H54 Cl6 N8 O8 Zn4
• SMILES: [C@@H]12C3OC4O[C@H]2C2[O]5[Zn]67([NH](CCC[NH]7[C@H]3[C@@H]2O4)CCC[NH]16)[O]1C2[C@@H]3[C@H]4C6[C@H]([NH]7CCC[NH]9CCC[NH]4[Zn]5179)[C@H]2OC(O3)O6.[n]1(ccccc1)[Zn](Cl)(Cl)Cl.[n]1(ccccc1)[Zn](Cl)(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 trichloro(pyridine)zincate(II) salt
• Authors of publication: Jones, Peter G.; Dix, Ina; 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: m171 - m173
• a: 9.5416 ± 0.0015 Å
• b: 17.491 ± 0.002 Å
• c: 14.098 ± 0.003 Å
• α: 90°
• β: 104.366 ± 0.01°
• γ: 90°
• Cell volume: 2279.3 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0685
• 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: Yes