Information card for entry 4129242

Structure parameters

• Formula: C58 H60 Cl F3 N2 O3 P2 Pd Ru S
• Calculated formula: C58 H60 Cl F3 N2 O3 P2 Pd Ru S
• SMILES: [Pd](=C1N(C)[c]23[c]4([Ru]56789%102([c]4([c]5([c]36C)C)C)[c]2([c]7([c]8([c]9([c]%102C)C)C)C)C)N1C)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• 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: 23.064 ± 0.002 Å
• b: 10.408 ± 0.001 Å
• c: 24.166 ± 0.002 Å
• α: 90°
• β: 104.88 ± 0.002°
• γ: 90°
• Cell volume: 5606.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 10
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No