Information card for entry 1574759

Structure parameters

• Formula: C26 H44 Cl4 N6 O11
• Calculated formula: C26 H38 Cl4 N6 O8
• SMILES: c12C[NH+](CC[NH+](Cc3nc(C[NH+](CC[NH+](Cc(n1)ccc2)CC(=O)O)CC(=O)O)ccc3)CC(=O)O)CC(=O)O.[Cl-].[Cl-].[Cl-].[Cl-]
• 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: 22.176 ± 0.0008 Å
• b: 12.8958 ± 0.0005 Å
• c: 12.8625 ± 0.0005 Å
• α: 90°
• β: 109.236 ± 0.001°
• γ: 90°
• Cell volume: 3473 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No