Information card for entry 7063642

Structure parameters

• Formula: C31.5 H42 N8 Ni O10.5
• Calculated formula: C30 H36 N8 Ni O9
• Title of publication: Di- and tri-valent metal complexes with tris-amide-functionalised 1,4,7-triazacyclononane chelators
• Authors of publication: O’Callaghan, Charley; Greenacre, Victoria K.; Reid, Gillian
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 10
• Pages of publication: 4061 - 4071
• a: 16.2195 ± 0.0005 Å
• b: 19.5074 ± 0.0008 Å
• c: 11.0872 ± 0.0003 Å
• α: 90°
• β: 95.999 ± 0.003°
• γ: 90°
• Cell volume: 3488.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0879
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No