Information card for entry 4330833

Structure parameters

• Common name: [LZn2Ca(OAc)2](MeOH)
• Formula: C39 H44 Ca N4 O15 Zn2
• Calculated formula: C39 H44 Ca N4 O15 Zn2
• SMILES: [Ca]1234567[O]8[Zn]9%10([O]1c1c(cc(cc1[O]2C)CC=C)C=[N]9OCCO[N]%10=Cc1ccc2c(c18)[O]6[Zn]16([N](=C2)OCCO[N]1=Cc1c(c(cc(c1)CC=C)[O]3C)[O]76)OC(=[O]4)C)OC(=[O]5)C.OC
• 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: 12.335 ± 0.0005 Å
• b: 14.458 ± 0.0005 Å
• c: 14.8059 ± 0.0006 Å
• α: 61.571 ± 0.001°
• β: 64.4047 ± 0.0014°
• γ: 73.0515 ± 0.0013°
• Cell volume: 2081.88 ± 0.14 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: 0.036
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No