Information card for entry 4084841

Structure parameters

• Formula: C47 H34 Br F3 N2 O3 Pd S
• Calculated formula: C47 H34 Br F3 N2 O3 Pd S
• SMILES: [Pd]12345([n]6c(c7[n]5cccc7)cccc6)[c]5([c]1([c]2([c]13[c]45cc(c(c1)Br)/C=C/c1ccccc1)Cc1ccccc1)c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Mono- and Dipalladated Derivatives of 2,5-Distyrylbenzene. Reactivity toward XyNC and Alkynes. Synthesis of Complexes with Indacenediide Ligands
• Authors of publication: Fernández-Rodr\?íguez, Mar\?ía-José; Mart\?ínez-Viviente, Elo\?ísa; Vicente, José; Jones, Peter G.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2240
• a: 12.855 ± 0.0004 Å
• b: 24.6545 ± 0.0007 Å
• c: 13.0448 ± 0.0006 Å
• α: 90°
• β: 98.382 ± 0.005°
• γ: 90°
• Cell volume: 4090.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No