Information card for entry 2213724

Structure parameters

• Chemical name: (Bipyridyl-κ^2^N,N')bis(η^5^-pentamethylcyclopentadienyl) (trifluoromethanesulfonato-κO)cerium(III)
• Formula: C31 H38 Ce F3 N2 O3 S
• Calculated formula: C31 H38 Ce F3 N2 O3 S
• SMILES: [Ce]12345678%10(OS(=O)(=O)C(F)(F)F)([n]9ccccc9c9[n]1cccc9)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[c]1([c]6([c]7([c]8([c]1%10C)C)C)C)C
• Title of publication: (Bipyridyl-κ^2^<i>N</i>,<i>N</i>')bis(η^5^-pentamethylcyclopentadienyl)(trifluoromethanesulfonato-κ<i>O</i>)cerium(III)
• Authors of publication: Daniel Kazhdan; Wayne A. Chomitz; William H. Harman; Trisha M. Hoette; Cheol-Hwan Park
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: m1656 - m1656
• a: 12.162 ± 0.001 Å
• b: 15.377 ± 0.002 Å
• c: 16.132 ± 0.001 Å
• α: 90°
• β: 90.938 ± 0.002°
• γ: 90°
• Cell volume: 3016.5 ± 0.5 ų
• Cell temperature: 140.2 K
• Number of distinct elements: 7
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.375
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes