Information card for entry 7225002

Structure parameters

• Formula: C15 H12 N6 O S2 Zn
• Calculated formula: C15 H12 N6 O S2 Zn
• SMILES: [Zn]12(OC(=N[N]2=C(C)c2[n]1cccc2)c1cc[nH+]cc1)(N=C=S)N=C=S
• Title of publication: Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of Zn(ii) and Cd(ii) complexes based on isonicotinoylhydrazone ligand
• Authors of publication: Afkhami, Farhad Akbari; Khandar, Ali Akbar; Mahmoudi, Ghodrat; Maniukiewicz, Waldemar; Lipkowski, Janusz; White, Jonathan M.; Waterman, Rory; García-Granda, Santiago; Zangrando, Ennio; Bauzá, Antonio; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 4587
• a: 8.522 ± 0.0002 Å
• b: 15.459 ± 0.0001 Å
• c: 15.7009 ± 0.0002 Å
• α: 90°
• β: 122.166 ± 0.001°
• γ: 90°
• Cell volume: 1750.97 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No