Information card for entry 2240337

Structure parameters

• Common name: zinc mesitycarboxylate
• Chemical name: <i>catena</i>-Poly[[tris(μ-2,4,6-trimethylbenzoato-κ^2^<i>O</i>:<i>O</i>')dizinc]-μ-2,4,6-trimethylbenzoato-κ^2^<i>O</i>:<i>O</i>']
• Formula: C40 H44 O8 Zn2
• Calculated formula: C40 H44 O8 Zn2
• SMILES: [Zn]12([O]=C(O[Zn]([O]=C(O1)c1c(cc(cc1C)C)C)(OC(=O)c1c(cc(cc1C)C)C)[O]=C(O2)c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)[O]=C(O[Zn]12[O]=C(O[Zn]([O]=C(O1)c1c(cc(cc1C)C)C)[O]=C(O2)c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)c1c(cc(cc1C)C)C
• Title of publication: Crystal structure of the one-dimensional metal‒organic polymer <i>catena</i>-poly[[tris(μ-2,4,6-trimethylbenzoato-κ^2^<i>O</i>:<i>O</i>')dizinc]-μ-2,4,6-trimethylbenzoato-κ^2^<i>O</i>:<i>O</i>']
• Authors of publication: Yamamura, Masaki; Nabeshima, Tatsuya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: m14 - m15
• a: 12.0578 ± 0.0012 Å
• b: 14.5824 ± 0.0015 Å
• c: 22.275 ± 0.002 Å
• α: 90°
• β: 102.36 ± 0.001°
• γ: 90°
• Cell volume: 3825.9 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes