Information card for entry 7063643

Structure parameters

• Formula: C24 H48.498 N8 Ni O9.249
• Calculated formula: C24 H48.498 N8 Ni O9.249
• 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: 17.7391 ± 0.0007 Å
• b: 11.523 ± 0.0004 Å
• c: 18.2239 ± 0.0007 Å
• α: 90°
• β: 119.134 ± 0.005°
• γ: 90°
• Cell volume: 3253.8 ± 0.3 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0326
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No