Information card for entry 4086970

Structure parameters

• Formula: C29 H43 Br2 N3 O Pd Si
• Calculated formula: C29 H43 Br2 N3 O Pd Si
• SMILES: [Pd](Br)(Br)(C#[N]c1ccccc1O[Si](C(C)C)(C(C)C)C(C)C)=C1N(c2c(N1C(C)C)cccc2)C(C)C
• Title of publication: Donor Strength Determination of Benzoxazolin-2-ylidene, Benzobisoxazolin-2-ylidene, and Their Isocyanide Precursors by 13C NMR Spectroscopy of Their PdII and AuI Complexes
• Authors of publication: Meier, Martin; Tan, Tristan Tsai Yuan; Hahn, F. Ekkehardt; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 2
• Pages of publication: 275
• a: 11.0405 ± 0.0002 Å
• b: 19.4798 ± 0.0004 Å
• c: 14.9316 ± 0.0003 Å
• α: 90°
• β: 98.329 ± 0.001°
• γ: 90°
• Cell volume: 3177.42 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No