Information card for entry 7225005

Structure parameters

• Formula: C13 H12 I2 N4 O Zn
• Calculated formula: C13 H12 I2 N4 O Zn
• SMILES: O1[Zn]2(I)(I)[n]3c(cccc3)C(C)=[N]2N=C1c1cc[nH+]cc1
• 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: 7.5604 ± 0.0003 Å
• b: 8.0042 ± 0.0003 Å
• c: 15.2219 ± 0.0006 Å
• α: 93.114 ± 0.002°
• β: 103.265 ± 0.002°
• γ: 115.536 ± 0.002°
• Cell volume: 796.58 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No