Information card for entry 4084842

Structure parameters

• Formula: C42 H32 Br F3 N2 O3 Pd S
• Calculated formula: C42 H32 Br F3 N2 O3 Pd S
• SMILES: Brc1c[c]23[c]4([Pd]5672([n]2c(c8[n]7cccc8)cccc2)[c]3([c]5([c]46C)c2ccccc2)Cc2ccccc2)cc1/C=C/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: 14.0869 ± 0.0003 Å
• b: 14.8008 ± 0.0002 Å
• c: 18.4244 ± 0.0003 Å
• α: 90°
• β: 108.439 ± 0.003°
• γ: 90°
• Cell volume: 3644.22 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No