Information card for entry 4305620

Structure parameters

• Formula: C40 H61 N15 Nd2 O19
• Calculated formula: C40 H61 N15 Nd2 O19
• SMILES: [Nd]12345678[n]9c%10cccc9C[NH]8[C@@H]8[C@@H]([NH]7Cc7[n]6c(C[NH]5[C@H]5[C@H]([NH]4Cc4[n]3c(C[NH]2[C@H]2[C@H]([NH]1C%10)CCCC2)ccc4)CCCC5)ccc7)CCCC8.[Nd]123456([O]=N(=O)O1)(ON(=O)=[O]2)(ON(=[O]3)=O)(ON(=[O]4)=O)([O]=N(O5)=O)ON(=O)=[O]6.OC.[Nd]12345678[n]9c%10cccc9C[NH]8[C@H]8[C@H]([NH]7Cc7[n]6c(C[NH]5[C@@H]5[C@@H]([NH]4Cc4[n]3c(C[NH]2[C@@H]2[C@@H]([NH]1C%10)CCCC2)ccc4)CCCC5)ccc7)CCCC8.[Nd]123456([O]=N(=O)O1)(ON(=O)=[O]2)(ON(=[O]3)=O)(ON(=[O]4)=O)([O]=N(O5)=O)ON(=O)=[O]6.OC
• 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: 11.605 ± 0.004 Å
• b: 22.461 ± 0.01 Å
• c: 19.853 ± 0.009 Å
• α: 90°
• β: 105.16 ± 0.04°
• γ: 90°
• Cell volume: 4995 ± 4 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: 0.1271
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No