Information card for entry 7223305

Structure parameters

• Formula: C64 H76 N28 O20 Zn4
• Calculated formula: C64 H76 N28 O20 Zn4
• SMILES: C12N[N]3=C(c4cccc[n]4[Zn]4563[O]2[Zn]237([N](=C(c8[n]2cccc8)C)N=1)[N](=C(c1cccc[n]31)C)NC1=N[N]2=C(c3[n](cccc3)[Zn]382([N](=C(c2cccc[n]32)C)NC2=N[N]3=C(c9[n](cccc9)[Zn]9%103([N](=C(c3cccc[n]93)C)NC(=N[N]4=C(c3[n]5cccc3)C)[O]6%10)[O]82)C)[O]71)C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].OC.N(=O)(=O)[O-].N(=O)(=O)[O-].OC.OC.OC
• Title of publication: Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis studies of carbohydrazone based on Zn(ii) complexes
• Authors of publication: Mahmoudi, Ghodrat; Bauzá, Antonio; Rodríguez-Diéguez, Antonio; Garczarek, Piotr; Kaminsky, Werner; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 1
• Pages of publication: 102
• a: 13.836 ± 0.002 Å
• b: 13.836 ± 0.002 Å
• c: 19.957 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3820.5 ± 1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.15 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No