Information card for entry 7012436

Structure parameters

• Formula: C31 H37 Cl3 N4 O6 Zn2
• Calculated formula: C31 H37 Cl3 N4 O6 Zn2
• SMILES: [Zn]1234([O]5[Zn]67([O]1c1c8cc(cc1C=[N]7CCCC[N]6=Cc1cc(cc(C=[N]2CCCC[N]4=C8)c15)C)C)[O]=C(O3)C)OC(=O)C.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: 11.565 ± 0.007 Å
• b: 12.732 ± 0.003 Å
• c: 13.289 ± 0.002 Å
• α: 112.75 ± 0.03°
• β: 96.16 ± 0.03°
• γ: 108.63 ± 0.03°
• Cell volume: 1649.2 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No