Information card for entry 1574760

Structure parameters

• Formula: C18 H34 N6 O4
• Calculated formula: C18 H34 N6 O4
• SMILES: c12CNCCNCc3cccc(CNCCNCc(n2)ccc1)n3.O.O.O.O
• Title of publication: Extraordinary kinetic inertness of lanthanide(iii) complexes of pyridine-rigidified 18-membered hexaazamacrocycles with four acetate pendant arms.
• Authors of publication: Faltejsek, Jan; Urbanovský, Peter; Kubíček, Vojtěch; Havlíčková, Jana; Císařová, Ivana; Kotek, Jan; Hermann, Petr
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 27
• Pages of publication: 12558 - 12567
• a: 21.9337 ± 0.0005 Å
• b: 5.4237 ± 0.0001 Å
• c: 9.0915 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1081.54 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 55
• Hermann-Mauguin space group symbol: P b a m
• Hall space group symbol: -P 2 2ab
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No