Information card for entry 7225004

Structure parameters

• Formula: C26 H22 Cd N8 O2
• Calculated formula: C26 H22 Cd N8 O2
• SMILES: C1(c2ccncc2)=N[N]2=C(c3cccc[n]3[Cd]342([N](=C(c2cccc[n]32)C)N=C(c2ccncc2)O4)O1)C
• 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: 12.4748 ± 0.0003 Å
• b: 19.5344 ± 0.0003 Å
• c: 10.0185 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2441.39 ± 0.09 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No