Information card for entry 7012431

Structure parameters

• Formula: C28 H30 Cl6 N4 O6 Zn2
• Calculated formula: C28 H30 Cl6 N4 O6 Zn2
• SMILES: [N]12[Zn]34(OC(=O)C)[N](CC2)=Cc2c5c(cc(c2)C)C=[N]2CC[N]6=Cc7c(c(cc(c7)C)C=1)[O]3[Zn]26([O]45)OC(=O)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis and structure of mononuclear and binuclear zinc(ii) compartmental macrocyclic complexes
• Authors of publication: Atkins, Andrew J.; Black, Daniel; Finn, Rachel L.; Marin-Becerra, Armando; Blake, Alexander J.; Ruiz-Ramirez, Lena; Li, Wan-Sheung; Schröder, Martin
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 9
• Pages of publication: 1730
• a: 13.761 ± 0.002 Å
• b: 11.358 ± 0.002 Å
• c: 11.211 ± 0.002 Å
• α: 90°
• β: 97.233 ± 0.015°
• γ: 90°
• Cell volume: 1738.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No