Information card for entry 7718519

Structure parameters

• Formula: C26 H24 N6 O
• Calculated formula: C26 H24 N6 O
• Title of publication: Regiospecific arene C-H self-hydroxylation in pentadentate ligand <i>via</i> activation of atmospheric dioxygen utilizing Co(II) precursors under ambient reaction conditions: experimental and DFT optimized studies.
• Authors of publication: Kukreti, Prashant; Chauhan, Rahul; Hitomi, Yutaka; Ghosh, Kaushik
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 19
• Pages of publication: 7707 - 7717
• a: 8.6457 ± 0.0007 Å
• b: 18.9325 ± 0.0015 Å
• c: 26.532 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4342.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No