Information card for entry 7715637

Structure parameters

• Formula: C28 H20 Cu N18
• Calculated formula: C28 H20 Cu N18
• Title of publication: Influence of the phonon-bottleneck effect and low-energy vibrational modes on the slow spin-phonon relaxation in Kramers-ions-based Cu(II) and Co(II) complexes with 4-amino-3,5-bis-(pyridin-2-yl)-1,2,4-triazole and dicyanamide.
• Authors of publication: Potočňák, Ivan; Bukrynov, Oleksandr; Kliuikov, Andrii; Holub, Mariia; Vitushkina, Svitlana; Samoľová, Erika; Čižmár, Erik; Váhovská, Lucia
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 6950 - 6964
• a: 8.1722 ± 0.0003 Å
• b: 9.1044 ± 0.0003 Å
• c: 10.0931 ± 0.0004 Å
• α: 91.45 ± 0.003°
• β: 113.458 ± 0.003°
• γ: 96.047 ± 0.003°
• Cell volume: 683.2 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No