Information card for entry 7209163

Structure parameters

• Formula: C26 H20 F6 N8 S2 Zn
• Calculated formula: C26 H20 F6 N8 S2 Zn
• SMILES: C1(=NN([Zn]2(S1)N(c1cccc[nH+]1)N=C(Nc1ccc(cc1)C(F)(F)F)S2)c1cccc[nH+]1)Nc1ccc(cc1)C(F)(F)F
• Title of publication: Hydrogen bonding interactions and supramolecular networks of pyridine-aryl based thiosemicarbazides and their Zn(ii) complexes
• Authors of publication: Pandurangan, Komala; Kitchen, Jonathan A.; McCabe, Thomas; Gunnlaugsson, Thorfinnur
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1421
• a: 17.125 ± 0.003 Å
• b: 13.543 ± 0.003 Å
• c: 13.762 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3191.7 ± 1.1 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 6
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.2327
• Weighted residual factors for all reflections included in the refinement: 0.2734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.339
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No