Information card for entry 7209162

Structure parameters

• Formula: C24 H20 N10 O4 S2 Zn
• Calculated formula: C24 H20 N10 O4 S2 Zn
• SMILES: C1(=NN([Zn]2(S1)N(c1cccc[nH+]1)N=C(Nc1ccc(N(=O)=O)cc1)S2)c1cccc[nH+]1)Nc1ccc(cc1)N(=O)=O
• 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: 16.95 ± 0.003 Å
• b: 13.32 ± 0.003 Å
• c: 13.85 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3127 ± 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: 0.0631
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No