Information card for entry 7063452

Structure parameters

• Formula: C53 H44.4 Cl2 Co N17 O5.2 Zr
• Calculated formula: C53 H40 Cl2 Co 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 A.; Dudkin, Semyon V.; Belov, Alexander S.; Danshina, Anastasia A.; Dorovatovskii, Pavel V.; Budnikova, Yulia H.; Khrizanforova, Vera V.; Bratskaya, Svetlana Yu.; Balatskiy, Denis V.; Voloshin, Yan Z.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 41
• Pages of publication: 17831 - 17848
• a: 11.2098 ± 0.0017 Å
• b: 15.554 ± 0.002 Å
• c: 15.734 ± 0.002 Å
• α: 81.418 ± 0.009°
• β: 72.559 ± 0.009°
• γ: 79.554 ± 0.009°
• Cell volume: 2560.6 ± 0.6 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: 0.1482
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.2527
• Weighted residual factors for all reflections included in the refinement: 0.3002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No