Information card for entry 7223307

Structure parameters

• Formula: C64 H60 N30 O10 S4 Zn5
• Calculated formula: C64 H60 N30 O10 S4 Zn5
• 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: 13.39 ± 0.0017 Å
• b: 29.716 ± 0.004 Å
• c: 21.716 ± 0.003 Å
• α: 90°
• β: 102.996 ± 0.002°
• γ: 90°
• Cell volume: 8419.4 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No