Information card for entry 7063453

Structure parameters

• Formula: C51 H38 Cl13 Fe N17 O3 Zr
• Calculated formula: C49 H36 Cl7 Fe N17 O3 Zr
• 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: 12.7743 ± 0.0005 Å
• b: 20.9149 ± 0.0008 Å
• c: 24.0058 ± 0.0009 Å
• α: 105.651 ± 0.002°
• β: 94.089 ± 0.002°
• γ: 94.732 ± 0.002°
• Cell volume: 6125.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1283
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.2144
• Weighted residual factors for all reflections included in the refinement: 0.2444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No