Information card for entry 2311552

Structure parameters

• Chemical name: Hexakis(μ-benzoato-κ^2^<i>O</i>:<i>O</i>')bis(pyridine-3-carbonitrile-κ<i>N</i>^1^)trizinc(II)
• Formula: C54 H38 N4 O12 Zn3
• Calculated formula: C54 H38 N4 O12 Zn3
• SMILES: c1cccc(C2=[O][Zn]345([O]=C(c6ccccc6)O[Zn]([n]6cccc(C#N)c6)(O2)[O]=C(O4)c2ccccc2)[O]=C(c2ccccc2)O[Zn]([n]2cccc(C#N)c2)(OC(=[O]3)c2ccccc2)[O]=C(O5)c2ccccc2)c1
• Title of publication: Crystal structure and Hirshfeld surface analysis of hexa-kis-(μ-benzoato-κ²<i>O</i>:<i>O</i>')bis-(pyridine-3-carbo-nitrile-κ<i>N</i>¹)trizinc(II).
• Authors of publication: Hökelek, Tuncer; Özbek, Elif; Sertçelik, Mustafa; Şahin Yenice, Çiğdem; Necefoğlu, Hacali
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1966 - 1970
• a: 21.7698 ± 0.0004 Å
• b: 10.7768 ± 0.0002 Å
• c: 22.2272 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5214.7 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No