Information card for entry 2241489

Structure parameters

• Chemical name: Di-μ-acetato-diacetatobis(μ-6,6'-dimethoxy-2,2'-{[(propane-1,3-diylbis(azanylylidene)]bis(methanylylidene)}diphenolato)tetrazinc
• Formula: C46 H52 N4 O16 Zn4
• Calculated formula: C46 H52 N4 O16 Zn4
• SMILES: COc1cccc2C=[N]3CCC[N]4=Cc5cccc6c5[O]5[Zn]734OC(=[O][Zn]34(OC(=O)C)[O](C)c8cccc9C=[N]%10CCC[N]%11=Cc%12cccc(OC)c%12[O]4[Zn]%10%11(OC(=[O][Zn]5(OC(=O)C)([O]6C)[O]7c12)C)[O]3c89)C
• Title of publication: Crystal structure of di-μ-acetato-diacetatobis(μ-6,6'-dimethoxy-2,2'-{[(propane-1,3-diylbis(azanylylidene)]bis(methanylylidene)}diphenolato)tetrazinc
• Authors of publication: Cai, Xue; Ning, Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: m217 - m218
• a: 10.4894 ± 0.0009 Å
• b: 10.7917 ± 0.0009 Å
• c: 11.955 ± 0.0011 Å
• α: 103.425 ± 0.002°
• β: 94.323 ± 0.001°
• γ: 115.677 ± 0.001°
• Cell volume: 1162.17 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes