Information card for entry 7223861

Structure parameters

• Formula: C36 H48 Ni4 O16
• Calculated formula: C36 H48 Ni4 O16
• SMILES: [Ni]123([O]4([Ni]56([O]=Cc7ccccc7O6)([O]1([Ni]16([O]5(C)[Ni]54([O]=Cc4c(O5)cccc4)([O]21C)[OH]C)(Oc1c(C=[O]6)cccc1)[OH]C)C)[OH]C)C)(Oc1c(cccc1)C=[O]3)[OH]C
• Title of publication: Effects of electron donating/withdrawing groups in the 5-substituted-2-hydroxybenzaldehyde on the synthesis of neutral cubanes with a NiII4O4 core: Synthesis, crystal structures and magnetic properties
• Authors of publication: Amiri Rudbari, Hadi; Lloret, Francesc; Khorshidifard, Mahsa; bruno, giuseppe; Julve, Miguel
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 14.645 ± 0.003 Å
• b: 14.608 ± 0.003 Å
• c: 20.215 ± 0.004 Å
• α: 90°
• β: 104.39 ± 0.03°
• γ: 90°
• Cell volume: 4189 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No