Information card for entry 4329797

Structure parameters

• Formula: C42 H42 Ce N6 O6 P3
• Calculated formula: C42 H42 Ce N6 O6 P3
• SMILES: [Ce]12345678O[P@@](=O)(c9[n]6c(C[N]63CC[N]4(CC[N]5(CC6)Cc3[n]8c([P@](=O)(O2)c2ccccc2)ccc3)Cc2[n]7c([P@](=O)(O1)c1ccccc1)ccc2)ccc9)c1ccccc1.[Ce]12345678O[P@](=O)(c9[n]6c(C[N]63CC[N]4(CC[N]5(CC6)Cc3[n]8c([P@@](=O)(O2)c2ccccc2)ccc3)Cc2[n]7c([P@@](=O)(O1)c1ccccc1)ccc2)ccc9)c1ccccc1
• Title of publication: Isostructural Series of Nine-Coordinate Chiral Lanthanide Complexes Based on Triazacyclononane
• Authors of publication: James W. Walton; Rachel Carr; Nicholas H. Evans; Alexander M. Funk; Alan M. Kenwright; David Parker; Dmitry S. Yufit; Mauro Botta; Sara De Pinto; Ka-Leung Wong
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8042 - 8056
• a: 11.266 ± 0.0002 Å
• b: 14.069 ± 0.0004 Å
• c: 17.2816 ± 0.0003 Å
• α: 110.42 ± 0.0019°
• β: 99.5765 ± 0.0017°
• γ: 101.542 ± 0.002°
• Cell volume: 2430.51 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No