Information card for entry 4330831

Structure parameters

• Common name: [LZn3(OAc)2(H2O)](CHCl3)(Et2O)
• Formula: C43 H53 Cl3 N4 O16 Zn3
• Calculated formula: C43 H53 Cl3 N4 O16 Zn3
• SMILES: [Zn]1234Oc5c(cc(cc5OC)CC=C)C=[N]1OCCO[N]2=Cc1c2c5c(cc1)C=[N]1[Zn]67([O]5[Zn]([O]32)([O]=C(O4)C)([O]=C(O7)C)[OH2])[N](OCCO1)=Cc1c(c(cc(c1)CC=C)OC)O6.ClC(Cl)Cl.CCOCC
• Title of publication: Oligometallic Template Strategy for Synthesis of a Macrocyclic Dimer-Type Octaoxime Ligand for Its Cooperative Complexation
• Authors of publication: Shigehisa Akine; Toshio Tadokoro; Tatsuya Nabeshima
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11478 - 11486
• a: 13.6167 ± 0.0008 Å
• b: 14.4293 ± 0.0008 Å
• c: 14.9773 ± 0.0008 Å
• α: 64.5631 ± 0.0014°
• β: 68.8301 ± 0.0016°
• γ: 84.4374 ± 0.0018°
• Cell volume: 2472.2 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0863
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No