Information card for entry 7063450

Structure parameters

• Formula: C101 H69 Cl21 Co3 N34 O6 Zr2
• Calculated formula: C100 H68 Cl18 Co3 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: 12.541 ± 0.003 Å
• b: 13.436 ± 0.003 Å
• c: 17.462 ± 0.004 Å
• α: 84.63 ± 0.03°
• β: 76.91 ± 0.03°
• γ: 79.8 ± 0.03°
• Cell volume: 2816.2 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 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: 0.2
• Residual factor for significantly intense reflections: 0.1531
• Weighted residual factors for significantly intense reflections: 0.4001
• Weighted residual factors for all reflections included in the refinement: 0.4304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.488
• Diffraction radiation wavelength: 0.745 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No