Information card for entry 7063451

Structure parameters

• Formula: C102 H78 Cl16 Fe3 N34 O6 Zr2
• Calculated formula: C100 H74 Cl12 Fe3 N34 O6 Zr2
• Title of publication: Synthesis, structure and spectroelectrochemistry of hybrid metal(IV)phthalocyaninato-capped 3d-metal pyrazoloximates as prospective precursors of stimuli-induced (responsive) single-molecule magnets, logic gates and qubits
• Authors of publication: Belova, Svetlana; Dudkin, Semyon V.; Belov, Alexander S.; Danshina, Anastasia; Dorovatovskii, Pavel; Budnikova, Yulia H.; Khrizanforova, Vera; Bratskaya, Svetlana; Balatskiy, Denis V.; Voloshin, Yan Z.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 12.632 ± 0.002 Å
• b: 13.972 ± 0.003 Å
• c: 15.789 ± 0.003 Å
• α: 97.067 ± 0.005°
• β: 101.196 ± 0.005°
• γ: 92.14 ± 0.005°
• Cell volume: 2707.5 ± 0.9 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2579
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No