Information card for entry 7715916

Structure parameters

• Formula: C43 H62 N3 Ni O5
• Calculated formula: C43 H62 N3 Ni O5
• SMILES: [Ni]123(Oc4c(O1)c(ccc4C(C)(C)C)C(C)(C)C)(Oc1c(O2)c(ccc1C(C)(C)C)C(C)(C)C)[n]1ccccc1C=[N]3C1CC([N](=O)C(C1)(C)C)(C)C
• Title of publication: Valence tautomeric interconversion of bis-dioxolene cobalt complex with imino-pyridine functionalized by TEMPO moiety in solid solutions with isostructural nickel analogue: phase transitions and monocrystal destruction.
• Authors of publication: Bubnov, Michael P.; Zolotukhin, Alexey A.; Fukin, Georgy K.; Rumyantcev, Roman V.; Bogomyakov, Artem S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 9151 - 9160
• a: 10.7157 ± 0.0005 Å
• b: 15.5691 ± 0.0008 Å
• c: 26.9871 ± 0.0013 Å
• α: 90°
• β: 100.689 ± 0.0009°
• γ: 90°
• Cell volume: 4424.2 ± 0.4 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No