Information card for entry 4129243

Structure parameters

• Formula: C22 H30 Cl F3 N2 O3 Ru S
• Calculated formula: C22 H30 Cl F3 N2 O3 Ru S
• SMILES: [Ru]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5(C)[c]6([c]27[c]81N(C(Cl)N2C)C)C)C.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: A structural investigation of the N-B interaction in an o-(N,N-dialkylaminomethyl)arylboronate system.
• Authors of publication: Zhu, Lei; Shabbir, Shagufta H.; Gray, Mark; Lynch, Vincent M.; Sorey, Steven; Anslyn, Eric V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 4
• Pages of publication: 1222 - 1232
• a: 16.2016 ± 0.0017 Å
• b: 8.6614 ± 0.0009 Å
• c: 17.9532 ± 0.0019 Å
• α: 90°
• β: 98.067 ± 0.002°
• γ: 90°
• Cell volume: 2494.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No