Information card for entry 4305619

Structure parameters

• Formula: C40 H61 N15 O19 Pr2
• Calculated formula: C40 H61 N15 O19 Pr2
• SMILES: [Pr]12345678[n]9c%10cccc9C[NH]8[C@@H]8[C@H](CCCC8)[NH]7Cc7cccc(C[NH]5[C@H]5[C@@H](CCCC5)[NH]4Cc4cccc(C[NH]2[C@H]2[C@@H](CCCC2)[NH]1C%10)[n]34)[n]67.[Pr]123456(ON(=O)=[O]1)([O]=N(=O)O2)(ON(=O)=[O]3)(ON(=O)=[O]4)(ON(=O)=[O]5)ON(=O)=[O]6.CO.[Pr]12345678[n]9c%10cccc9C[NH]8[C@H]8[C@@H](CCCC8)[NH]7Cc7cccc(C[NH]5[C@@H]5[C@H](CCCC5)[NH]4Cc4cccc(C[NH]2[C@@H]2[C@H](CCCC2)[NH]1C%10)[n]34)[n]67.[Pr]123456(ON(=O)=[O]1)([O]=N(=O)O2)(ON(=O)=[O]3)(ON(=O)=[O]4)(ON(=O)=[O]5)ON(=O)=[O]6.CO
• Title of publication: Lanthanide Complexes of the Heterochiral Nonaaza Macrocycle: Switching the Orientation of the Helix Axis
• Authors of publication: Janusz Gregoliński; Tadeusz Lis; Marta Cyganik; Jerzy Lisowski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11527 - 11534
• a: 11.612 ± 0.003 Å
• b: 22.448 ± 0.006 Å
• c: 19.847 ± 0.006 Å
• α: 90°
• β: 105.11 ± 0.03°
• γ: 90°
• Cell volume: 4995 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0776
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.0389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No